(E)-2-(6-methoxy-1H-indole-3-carbonyl)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]prop-2-enenitrile

C29H23N3O3 — CID 118715286

IUPAC(E)-2-(6-methoxy-1H-indole-3-carbonyl)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]prop-2-enenitrile
SMILESCOc1ccc(Cn2cc(/C=C(\C#N)C(=O)c3c[nH]c4cc(OC)ccc34)c3ccccc32)cc1
InChIInChI=1S/C29H23N3O3/c1-34-22-9-7-19(8-10-22)17-32-18-21(24-5-3-4-6-28(24)32)13-20(15-30)29(33)26-16-31-27-14-23(35-2)11-12-25(26)27/h3-14,16,18,31H,17H2,1-2H3/b20-13+
InChIKeyQHBXEIFKILJBFN-DEDYPNTBSA-N
MW461.52 g/mol
LogP5.98
Rot. Bonds7

About (E)-2-(6-methoxy-1H-indole-3-carbonyl)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]prop-2-enenitrile

(E)-2-(6-methoxy-1H-indole-3-carbonyl)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]prop-2-enenitrile (PubChem CID 118715286) has the molecular formula C29H23N3O3 and a molecular weight of 461.52 g/mol. Its IUPAC name is (E)-2-(6-methoxy-1H-indole-3-carbonyl)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(6-methoxy-1H-indole-3-carbonyl)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]prop-2-enenitrile
PubChem CID118715286
Molecular FormulaC29H23N3O3
Molecular Weight461.52 g/mol
Exact Mass461.17
IUPAC Name(E)-2-(6-methoxy-1H-indole-3-carbonyl)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]prop-2-enenitrile
SMILESCOc1ccc(Cn2cc(/C=C(\C#N)C(=O)c3c[nH]c4cc(OC)ccc34)c3ccccc32)cc1
InChIInChI=1S/C29H23N3O3/c1-34-22-9-7-19(8-10-22)17-32-18-21(24-5-3-4-6-28(24)32)13-20(15-30)29(33)26-16-31-27-14-23(35-2)11-12-25(26)27/h3-14,16,18,31H,17H2,1-2H3/b20-13+
InChIKeyQHBXEIFKILJBFN-DEDYPNTBSA-N
XLogP5.98
TPSA80.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.52
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-2-(6-methoxy-1H-indole-3-carbonyl)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]prop-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-2-(6-methoxy-1H-indole-3-carbonyl)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]prop-2-enenitrile?
The IUPAC name of (E)-2-(6-methoxy-1H-indole-3-carbonyl)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]prop-2-enenitrile (CID 118715286) is (E)-2-(6-methoxy-1H-indole-3-carbonyl)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]prop-2-enenitrile.
What is the SMILES notation for (E)-2-(6-methoxy-1H-indole-3-carbonyl)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]prop-2-enenitrile?
The canonical SMILES for (E)-2-(6-methoxy-1H-indole-3-carbonyl)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]prop-2-enenitrile is COc1ccc(Cn2cc(/C=C(\C#N)C(=O)c3c[nH]c4cc(OC)ccc34)c3ccccc32)cc1.
What is the InChIKey of (E)-2-(6-methoxy-1H-indole-3-carbonyl)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]prop-2-enenitrile?
The InChIKey is QHBXEIFKILJBFN-DEDYPNTBSA-N. The full InChI is InChI=1S/C29H23N3O3/c1-34-22-9-7-19(8-10-22)17-32-18-21(24-5-3-4-6-28(24)32)13-20(15-30)29(33)26-16-31-27-14-23(35-2)11-12-25(26)27/h3-14,16,18,31H,17H2,1-2H3/b20-13+.
What are the key properties of (E)-2-(6-methoxy-1H-indole-3-carbonyl)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]prop-2-enenitrile?
(E)-2-(6-methoxy-1H-indole-3-carbonyl)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]prop-2-enenitrile has a molecular weight of 461.52 g/mol, XLogP of 5.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(6-methoxy-1H-indole-3-carbonyl)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]prop-2-enenitrile is sourced from PubChem (CID 118715286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).