6-cyano-2-(2-(4-ethyl-3-(4-morpholinopiperidin-1-yl)phenyl)propan-2-yl)-1H-indole-3-carboxylic acid

HCID 66835218

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 1256584-78-7
표준 SMILES: CCc1ccc(C(C)(C)c2[nH]c3cc(C#N)ccc3c2C(=O)O)cc1N1CCC(N2CCOCC2)CC1
InChIKey: FNWCKBDSBRNQIL-UHFFFAOYSA-N
분자식: C30H36N4O3
평균 분자량: 500.6 g/mol
단동위원소 질량: 500.27874101

이름 및 식별자

우선 이름: 6-cyano-2-(2-(4-ethyl-3-(4-morpholinopiperidin-1-yl)phenyl)propan-2-yl)-1H-indole-3-carboxylic acid
IUPAC: 6-cyano-2-[2-[4-ethyl-3-(4-morpholin-4-ylpiperidin-1-yl)phenyl]propan-2-yl]-1H-indole-3-carboxylic acid
영어명: 6-cyano-2-(2-(4-ethyl-3-(4-morpholinopiperidin-1-yl)phenyl)propan-2-yl)-1H-indole-3-carboxylic acid
분자식: C30H36N4O3
분자량: 500.63

이름 및 동의어

6-Cyano-2-(2-(4-ethyl-3-(4-morpholinopiperidin-1-yl)phenyl)propan-2-yl)-1H-indole-3-carboxylic acid6-Cyano-2-[1-[4-ethyl-3-[4-(4-morpholinyl)-1-piperidinyl]phenyl]-1-methylethyl]-1H-indole-3-carboxylic acid6-Cyano-2-(1-(4-ethyl-3-(4-(4-morpholinyl)-1-piperidinyl)phenyl)-1-methylethyl)-1H-indole-3-carboxylic acidRefChem:542007814-038-81256584-78-76-cyano-2-[2-[4-ethyl-3-(4-morpholin-4-ylpiperidin-1-yl)phenyl]propan-2-yl]-1H-indole-3-carboxylic acid1H-Indole-3-carboxylic acid, 6-cyano-2-[1-[4-ethyl-3-[4-(4-morpholinyl)-1-piperidinyl]phenyl]-1-methylethyl]-Aletinib impurity 10B9XL9Z8VQ3SCHEMBL898597SCHEMBL30880289

이름 더 보기

Alectinib Impurity 9Alectinib Acid Impurity6-Cyano-2-(2-[4-ethyl-3-[4-(morpholin-4-yl)piperidin-1-yl]phenyl]propan-2-yl)-1H-indole-3-carboxylic acid

SCHEMBL30880290FNWCKBDSBRNQIL-UHFFFAOYSA-NDTXSID601109770MFCD30608839AC-30653AS-95367DB-108083N17047

데이터베이스 식별자

CAS: 1256584-78-7
PubChem CID: 66835218
DTXSID: DTXSID601109770
UNII: B9XL9Z8VQ3
EC Number: 814-038-8
Nikkaji: J3.002.124J

물성

구조 계산 물성

XLogP: 3
극성 표면적: 92.6 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 6
회전 가능 결합 수: 6
무거운 원자 수: 37
형식 전하: 0
복잡도: 841

물리화학적 성질

끓는 점: 725.9 · 725.9±60.0 °C(Predicted)
밀도: 1.27 · 1.27±0.1 g/cm3(Predicted)
산도 계수 (pKa): 3.18 · 3.18±0.10(Predicted)

안전 및 규제

GHS 분류

GHS Classification · 3건

This chemical does not meet GHS hazard criteria for 100% (2 of 2) of all reports.

Not Classified

Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory.

유해성 정보

Regulatory InformationStatus: Active Update: 22-09-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/19399

Hazard Classes and CategoriesNot Classified

안전 데이터

신호 어: Warning
유해·위험 문구: 암호 유해·위험 문구 위험 등급 범주 신호 어 그림 문자 P- 코드 H302

화학 및 산업

응용 분야 · 1건

용도6-Cyano-2-[1-[4-ethyl-3-[4-(4-morpholinyl)-1-piperidinyl]phenyl]-1-methylethyl]-1H-indole-3-carboxylic Acid is an intermediate of Alectinib (C183360), a highly selective and potent anaplastic lymphoma kinase (ALK) inhibitor capable of blocking the resistant gatekeeper mutant, which results in reduced cell growth.