(E)-3-(1-benzyl-2-methylindol-3-yl)-N-(5-chloro-2-methylphenyl)-2-cyanoprop-2-enamide

C27H22ClN3O — CID 15991167

IUPAC(E)-3-(1-benzyl-2-methylindol-3-yl)-N-(5-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
SMILESCc1ccc(Cl)cc1NC(=O)/C(C#N)=C/c1c(C)n(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C27H22ClN3O/c1-18-12-13-22(28)15-25(18)30-27(32)21(16-29)14-24-19(2)31(17-20-8-4-3-5-9-20)26-11-7-6-10-23(24)26/h3-15H,17H2,1-2H3,(H,30,32)/b21-14+
InChIKeyOUQYAJJSQSEPOR-KGENOOAVSA-N
MW439.95 g/mol
LogP6.51
Rot. Bonds5

About (E)-3-(1-benzyl-2-methylindol-3-yl)-N-(5-chloro-2-methylphenyl)-2-cyanoprop-2-enamide

(E)-3-(1-benzyl-2-methylindol-3-yl)-N-(5-chloro-2-methylphenyl)-2-cyanoprop-2-enamide (PubChem CID 15991167) has the molecular formula C27H22ClN3O and a molecular weight of 439.95 g/mol. Its IUPAC name is (E)-3-(1-benzyl-2-methylindol-3-yl)-N-(5-chloro-2-methylphenyl)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1-benzyl-2-methylindol-3-yl)-N-(5-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
PubChem CID15991167
Molecular FormulaC27H22ClN3O
Molecular Weight439.95 g/mol
Exact Mass439.15
IUPAC Name(E)-3-(1-benzyl-2-methylindol-3-yl)-N-(5-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
SMILESCc1ccc(Cl)cc1NC(=O)/C(C#N)=C/c1c(C)n(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C27H22ClN3O/c1-18-12-13-22(28)15-25(18)30-27(32)21(16-29)14-24-19(2)31(17-20-8-4-3-5-9-20)26-11-7-6-10-23(24)26/h3-15H,17H2,1-2H3,(H,30,32)/b21-14+
InChIKeyOUQYAJJSQSEPOR-KGENOOAVSA-N
XLogP6.51
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.95
LogP ≤ 56.51
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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-benzyl-2-methylindol-3-yl)-N-(5-chloro-2-methylphenyl)-2-cyanoprop-2-enamide?
The IUPAC name of (E)-3-(1-benzyl-2-methylindol-3-yl)-N-(5-chloro-2-methylphenyl)-2-cyanoprop-2-enamide (CID 15991167) is (E)-3-(1-benzyl-2-methylindol-3-yl)-N-(5-chloro-2-methylphenyl)-2-cyanoprop-2-enamide.
What is the SMILES notation for (E)-3-(1-benzyl-2-methylindol-3-yl)-N-(5-chloro-2-methylphenyl)-2-cyanoprop-2-enamide?
The canonical SMILES for (E)-3-(1-benzyl-2-methylindol-3-yl)-N-(5-chloro-2-methylphenyl)-2-cyanoprop-2-enamide is Cc1ccc(Cl)cc1NC(=O)/C(C#N)=C/c1c(C)n(Cc2ccccc2)c2ccccc12.
What is the InChIKey of (E)-3-(1-benzyl-2-methylindol-3-yl)-N-(5-chloro-2-methylphenyl)-2-cyanoprop-2-enamide?
The InChIKey is OUQYAJJSQSEPOR-KGENOOAVSA-N. The full InChI is InChI=1S/C27H22ClN3O/c1-18-12-13-22(28)15-25(18)30-27(32)21(16-29)14-24-19(2)31(17-20-8-4-3-5-9-20)26-11-7-6-10-23(24)26/h3-15H,17H2,1-2H3,(H,30,32)/b21-14+.
What are the key properties of (E)-3-(1-benzyl-2-methylindol-3-yl)-N-(5-chloro-2-methylphenyl)-2-cyanoprop-2-enamide?
(E)-3-(1-benzyl-2-methylindol-3-yl)-N-(5-chloro-2-methylphenyl)-2-cyanoprop-2-enamide has a molecular weight of 439.95 g/mol, XLogP of 6.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-benzyl-2-methylindol-3-yl)-N-(5-chloro-2-methylphenyl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 15991167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).