(E)-3-(1-benzyl-2-methylindol-3-yl)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide

C26H20ClN3O — CID 15991158

IUPAC(E)-3-(1-benzyl-2-methylindol-3-yl)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
SMILESCc1c(/C=C(\C#N)C(=O)Nc2cccc(Cl)c2)c2ccccc2n1Cc1ccccc1
InChIInChI=1S/C26H20ClN3O/c1-18-24(14-20(16-28)26(31)29-22-11-7-10-21(27)15-22)23-12-5-6-13-25(23)30(18)17-19-8-3-2-4-9-19/h2-15H,17H2,1H3,(H,29,31)/b20-14+
InChIKeyPSGSSCGMXVLZBI-XSFVSMFZSA-N
MW425.92 g/mol
LogP6.20
Rot. Bonds5

About (E)-3-(1-benzyl-2-methylindol-3-yl)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide

(E)-3-(1-benzyl-2-methylindol-3-yl)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide (PubChem CID 15991158) has the molecular formula C26H20ClN3O and a molecular weight of 425.92 g/mol. Its IUPAC name is (E)-3-(1-benzyl-2-methylindol-3-yl)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1-benzyl-2-methylindol-3-yl)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
PubChem CID15991158
Molecular FormulaC26H20ClN3O
Molecular Weight425.92 g/mol
Exact Mass425.13
IUPAC Name(E)-3-(1-benzyl-2-methylindol-3-yl)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
SMILESCc1c(/C=C(\C#N)C(=O)Nc2cccc(Cl)c2)c2ccccc2n1Cc1ccccc1
InChIInChI=1S/C26H20ClN3O/c1-18-24(14-20(16-28)26(31)29-22-11-7-10-21(27)15-22)23-12-5-6-13-25(23)30(18)17-19-8-3-2-4-9-19/h2-15H,17H2,1H3,(H,29,31)/b20-14+
InChIKeyPSGSSCGMXVLZBI-XSFVSMFZSA-N
XLogP6.20
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.92
LogP ≤ 56.20
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-(3-chlorophenyl)-2-cyanoprop-2-enamide?
The IUPAC name of (E)-3-(1-benzyl-2-methylindol-3-yl)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide (CID 15991158) is (E)-3-(1-benzyl-2-methylindol-3-yl)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide.
What is the SMILES notation for (E)-3-(1-benzyl-2-methylindol-3-yl)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide?
The canonical SMILES for (E)-3-(1-benzyl-2-methylindol-3-yl)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide is Cc1c(/C=C(\C#N)C(=O)Nc2cccc(Cl)c2)c2ccccc2n1Cc1ccccc1.
What is the InChIKey of (E)-3-(1-benzyl-2-methylindol-3-yl)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide?
The InChIKey is PSGSSCGMXVLZBI-XSFVSMFZSA-N. The full InChI is InChI=1S/C26H20ClN3O/c1-18-24(14-20(16-28)26(31)29-22-11-7-10-21(27)15-22)23-12-5-6-13-25(23)30(18)17-19-8-3-2-4-9-19/h2-15H,17H2,1H3,(H,29,31)/b20-14+.
What are the key properties of (E)-3-(1-benzyl-2-methylindol-3-yl)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide?
(E)-3-(1-benzyl-2-methylindol-3-yl)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide has a molecular weight of 425.92 g/mol, XLogP of 6.20, 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-(3-chlorophenyl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 15991158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).