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

C27H18ClN3O — CID 118715282

IUPAC(E)-3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-(1H-indole-3-carbonyl)prop-2-enenitrile
SMILESN#C/C(=C\c1cn(Cc2ccc(Cl)cc2)c2ccccc12)C(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C27H18ClN3O/c28-21-11-9-18(10-12-21)16-31-17-20(22-5-2-4-8-26(22)31)13-19(14-29)27(32)24-15-30-25-7-3-1-6-23(24)25/h1-13,15,17,30H,16H2/b19-13+
InChIKeyCRRKJYOSMXKORL-CPNJWEJPSA-N
MW435.91 g/mol
LogP6.61
Rot. Bonds5

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

(E)-3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-(1H-indole-3-carbonyl)prop-2-enenitrile (PubChem CID 118715282) has the molecular formula C27H18ClN3O and a molecular weight of 435.91 g/mol. Its IUPAC name is (E)-3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-(1H-indole-3-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-(1H-indole-3-carbonyl)prop-2-enenitrile
PubChem CID118715282
Molecular FormulaC27H18ClN3O
Molecular Weight435.91 g/mol
Exact Mass435.11
IUPAC Name(E)-3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-(1H-indole-3-carbonyl)prop-2-enenitrile
SMILESN#C/C(=C\c1cn(Cc2ccc(Cl)cc2)c2ccccc12)C(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C27H18ClN3O/c28-21-11-9-18(10-12-21)16-31-17-20(22-5-2-4-8-26(22)31)13-19(14-29)27(32)24-15-30-25-7-3-1-6-23(24)25/h1-13,15,17,30H,16H2/b19-13+
InChIKeyCRRKJYOSMXKORL-CPNJWEJPSA-N
XLogP6.61
TPSA61.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.91
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-(1H-indole-3-carbonyl)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)-3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-(1H-indole-3-carbonyl)prop-2-enenitrile?
The IUPAC name of (E)-3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-(1H-indole-3-carbonyl)prop-2-enenitrile (CID 118715282) is (E)-3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-(1H-indole-3-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-(1H-indole-3-carbonyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-(1H-indole-3-carbonyl)prop-2-enenitrile is N#C/C(=C\c1cn(Cc2ccc(Cl)cc2)c2ccccc12)C(=O)c1c[nH]c2ccccc12.
What is the InChIKey of (E)-3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-(1H-indole-3-carbonyl)prop-2-enenitrile?
The InChIKey is CRRKJYOSMXKORL-CPNJWEJPSA-N. The full InChI is InChI=1S/C27H18ClN3O/c28-21-11-9-18(10-12-21)16-31-17-20(22-5-2-4-8-26(22)31)13-19(14-29)27(32)24-15-30-25-7-3-1-6-23(24)25/h1-13,15,17,30H,16H2/b19-13+.
What are the key properties of (E)-3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-(1H-indole-3-carbonyl)prop-2-enenitrile?
(E)-3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-(1H-indole-3-carbonyl)prop-2-enenitrile has a molecular weight of 435.91 g/mol, XLogP of 6.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-(1H-indole-3-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 118715282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).