(E)-3-(1-benzyl-2-methylindol-3-yl)-2-cyano-N-(3-methoxyphenyl)prop-2-enamide

C27H23N3O2 — CID 7029222

IUPAC(E)-3-(1-benzyl-2-methylindol-3-yl)-2-cyano-N-(3-methoxyphenyl)prop-2-enamide
SMILESCOc1cccc(NC(=O)/C(C#N)=C/c2c(C)n(Cc3ccccc3)c3ccccc23)c1
InChIInChI=1S/C27H23N3O2/c1-19-25(15-21(17-28)27(31)29-22-11-8-12-23(16-22)32-2)24-13-6-7-14-26(24)30(19)18-20-9-4-3-5-10-20/h3-16H,18H2,1-2H3,(H,29,31)/b21-15+
InChIKeyCNQKRQDSAXBNKV-RCCKNPSSSA-N
MW421.50 g/mol
LogP5.55
Rot. Bonds6

About (E)-3-(1-benzyl-2-methylindol-3-yl)-2-cyano-N-(3-methoxyphenyl)prop-2-enamide

(E)-3-(1-benzyl-2-methylindol-3-yl)-2-cyano-N-(3-methoxyphenyl)prop-2-enamide (PubChem CID 7029222) has the molecular formula C27H23N3O2 and a molecular weight of 421.50 g/mol. Its IUPAC name is (E)-3-(1-benzyl-2-methylindol-3-yl)-2-cyano-N-(3-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1-benzyl-2-methylindol-3-yl)-2-cyano-N-(3-methoxyphenyl)prop-2-enamide
PubChem CID7029222
Molecular FormulaC27H23N3O2
Molecular Weight421.50 g/mol
Exact Mass421.18
IUPAC Name(E)-3-(1-benzyl-2-methylindol-3-yl)-2-cyano-N-(3-methoxyphenyl)prop-2-enamide
SMILESCOc1cccc(NC(=O)/C(C#N)=C/c2c(C)n(Cc3ccccc3)c3ccccc23)c1
InChIInChI=1S/C27H23N3O2/c1-19-25(15-21(17-28)27(31)29-22-11-8-12-23(16-22)32-2)24-13-6-7-14-26(24)30(19)18-20-9-4-3-5-10-20/h3-16H,18H2,1-2H3,(H,29,31)/b21-15+
InChIKeyCNQKRQDSAXBNKV-RCCKNPSSSA-N
XLogP5.55
TPSA67.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.50
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-benzyl-2-methylindol-3-yl)-2-cyano-N-(3-methoxyphenyl)prop-2-enamide 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-benzyl-2-methylindol-3-yl)-2-cyano-N-(3-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-3-(1-benzyl-2-methylindol-3-yl)-2-cyano-N-(3-methoxyphenyl)prop-2-enamide (CID 7029222) is (E)-3-(1-benzyl-2-methylindol-3-yl)-2-cyano-N-(3-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(1-benzyl-2-methylindol-3-yl)-2-cyano-N-(3-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(1-benzyl-2-methylindol-3-yl)-2-cyano-N-(3-methoxyphenyl)prop-2-enamide is COc1cccc(NC(=O)/C(C#N)=C/c2c(C)n(Cc3ccccc3)c3ccccc23)c1.
What is the InChIKey of (E)-3-(1-benzyl-2-methylindol-3-yl)-2-cyano-N-(3-methoxyphenyl)prop-2-enamide?
The InChIKey is CNQKRQDSAXBNKV-RCCKNPSSSA-N. The full InChI is InChI=1S/C27H23N3O2/c1-19-25(15-21(17-28)27(31)29-22-11-8-12-23(16-22)32-2)24-13-6-7-14-26(24)30(19)18-20-9-4-3-5-10-20/h3-16H,18H2,1-2H3,(H,29,31)/b21-15+.
What are the key properties of (E)-3-(1-benzyl-2-methylindol-3-yl)-2-cyano-N-(3-methoxyphenyl)prop-2-enamide?
(E)-3-(1-benzyl-2-methylindol-3-yl)-2-cyano-N-(3-methoxyphenyl)prop-2-enamide has a molecular weight of 421.50 g/mol, XLogP of 5.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-benzyl-2-methylindol-3-yl)-2-cyano-N-(3-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 7029222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).