Ethyl 2-(7-hydroxy-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl)acetate

HCID 53345675

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 1206124-13-1
표준 SMILES: CCOC(=O)CC1CCc2c1[nH]c1ccc(O)cc21
InChIKey: QPXXHQCMPZUYDB-UHFFFAOYSA-N
분자식: C15H17NO3
평균 분자량: 259.3 g/mol

이름 및 식별자

우선 이름: Ethyl 2-(7-hydroxy-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl)acetate
IUPAC: ethyl 2-(7-hydroxy-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl)acetate
영어명: ethyl 2-(7-hydroxy-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl)acetate(WXG02032)
분자식: C15H17NO3
분자량: 259.3

이름 및 동의어

1206124-13-1Ethyl 2-{7-hydroxy-1H,2H,3H,4H-cyclopenta[b]indol-3-yl}acetateethyl 2-(7-hydroxy-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl)acetateMFCD30803269Ethyl 2-{7-hydroxy-1H,2H,3H,4H-cyclopenta[b]indol-3-ylacetateEthyl 7-Hydroxy-1,2,3,4-tetrahydrocyclopenta[b]indole-3-acetateCyclopent[b]indole-3-acetic acid, 1,2,3,4-tetrahydro-7-hydroxy-, ethyl esterEtrasimod Impurity 6Ethyl 2-(7-hydroxy-1h,2h,3h,4h-cyclopenta[b]indol-3-yl)acetateEtrasimod IntermediatesN-Etrasimod Impurity 20YA52PB4A6Z

이름 더 보기

Etrasimod Impurity 5Cyclopent[b]indole-3-acetic acidEthyl2-{7-hydroxy-1H,2H,3H,4H-cyclopenta[b]indol-3-yl}ethyl 2-(7-hydroxy-1,2,3,4-tetrahydrocyclopenta[b]indol-3-ylEthyl 1,2,3,4-tetrahydro-7-hydroxycyclopent[b]indole-3-acetate

SCHEMBL1918133QPXXHQCMPZUYDB-UHFFFAOYSA-Nethyl 2-(7-hydroxy-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl)acetate(WXG02032)AS-83720SY286543DB-201267CS-0049512P18783

데이터베이스 식별자

CAS: 1206124-13-1
PubChem CID: 53345675
UNII: YA52PB4A6Z
Nikkaji: J3.394.113G

물성

구조 계산 물성

XLogP: 2.4
극성 표면적: 62.3 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 3
회전 가능 결합 수: 4
무거운 원자 수: 19
형식 전하: 0
복잡도: 346

물리화학적 성질

끓는 점: 447.5 · 447.5±40.0 °C(Predicted)
밀도: 1.274 · 1.274±0.06 g/cm3(Predicted)
저장 조건: 0 · Store at 0-8 °C
산도 계수 (pKa): 10.22 · 10.22±0.40(Predicted)
InChI: InChI=1S/C15H17NO3/c1-2-19-14(18)7-9-3-5-11-12-8-10(17)4-6-13(12)16-15(9)11/h4,6,8-9,16-17H,2-3,5,7H2,1H3
InChIKey: QPXXHQCMPZUYDB-UHFFFAOYSA-N
SMILES: N1C2=C(C=C(O)C=C2)C2CCC(CC(OCC)=O)C1=2