1-(4-methoxyphenyl)-1H-indole

HCID 775715

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 93597-01-4
Standard SMILES: COc1ccc(-n2ccc3ccccc32)cc1
InChIKey: CJJDJQFZVLGJLB-UHFFFAOYSA-N
Molecular formula: C15H13NO
Average molar mass: 223.27 g/mol
Monoisotopic mass: 223.09971404

Names & identifiers

Preferred name: 1-(4-methoxyphenyl)-1H-indole
IUPAC: 1-(4-methoxyphenyl)indole

Names & synonyms

1-(4-methoxyphenyl)-1H-indole93597-01-4DTXSID60354536RefChem:225295DTXCID903055961-(4-methoxyphenyl)indoleChemDiv3_001250Cambridge id 5107542CBDivE_002188MLS001194500(4-Methoxy-phenyl)1H-indoleSCHEMBL1078090

Show more names

SCHEMBL4273291CHEMBL1353671SCHEMBL16720122SCHEMBL29896757CJJDJQFZVLGJLB-UHFFFAOYSA-N1-(4-methoxy-phenyl)-1h-indoleHMS1476I18HMS2879O03

Database identifiers

CAS: 93597-01-4
PubChem CID: 775715
DTXSID: DTXSID60354536
ChEMBL: CHEMBL1353671
Nikkaji: J1.188.300A

Properties

Computed structural properties

XLogP: 4.3
Topological polar surface area: 14.2 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 2
Heavy atoms: 17
Formal charge: 0
Complexity: 247

Experimental & physicochemical properties

Solubility<0.5 [ug/mL] (The mean of the results at pH 7.4)

Related reactions

22 records

New reaction record

HRID 157190As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 241619As reactantuspto-grants-2014_02

HRID 383458As reactantuspto-grants-2013_02

HRID 681739As productTraining data from https://doi.org/10.1039/C8SC04228D (3/10)

HRID 692487As reactantTraining data from https://doi.org/10.1039/C8SC04228D (3/10)

HRID 829569As productTest data from https://doi.org/10.1039/C8SC04228D

HRID 854493As productuspto-grants-2007_08

HRID 854494As reactantuspto-grants-2007_08

Compound notes

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