(E)-N-(3-chlorophenyl)-3-[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]-2-cyanoprop-2-enamide

C26H19Cl2N3O — CID 15991163

IUPAC(E)-N-(3-chlorophenyl)-3-[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]-2-cyanoprop-2-enamide
SMILESCc1c(/C=C(\C#N)C(=O)Nc2cccc(Cl)c2)c2ccccc2n1Cc1ccccc1Cl
InChIInChI=1S/C26H19Cl2N3O/c1-17-23(13-19(15-29)26(32)30-21-9-6-8-20(27)14-21)22-10-3-5-12-25(22)31(17)16-18-7-2-4-11-24(18)28/h2-14H,16H2,1H3,(H,30,32)/b19-13+
InChIKeyPETFVDKXHHGXNE-CPNJWEJPSA-N
MW460.36 g/mol
LogP6.85
Rot. Bonds5

About (E)-N-(3-chlorophenyl)-3-[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]-2-cyanoprop-2-enamide

(E)-N-(3-chlorophenyl)-3-[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]-2-cyanoprop-2-enamide (PubChem CID 15991163) has the molecular formula C26H19Cl2N3O and a molecular weight of 460.36 g/mol. Its IUPAC name is (E)-N-(3-chlorophenyl)-3-[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(E)-N-(3-chlorophenyl)-3-[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]-2-cyanoprop-2-enamide
PubChem CID15991163
Molecular FormulaC26H19Cl2N3O
Molecular Weight460.36 g/mol
Exact Mass459.09
IUPAC Name(E)-N-(3-chlorophenyl)-3-[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]-2-cyanoprop-2-enamide
SMILESCc1c(/C=C(\C#N)C(=O)Nc2cccc(Cl)c2)c2ccccc2n1Cc1ccccc1Cl
InChIInChI=1S/C26H19Cl2N3O/c1-17-23(13-19(15-29)26(32)30-21-9-6-8-20(27)14-21)22-10-3-5-12-25(22)31(17)16-18-7-2-4-11-24(18)28/h2-14H,16H2,1H3,(H,30,32)/b19-13+
InChIKeyPETFVDKXHHGXNE-CPNJWEJPSA-N
XLogP6.85
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.36
LogP ≤ 56.85
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)-N-(3-chlorophenyl)-3-[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]-2-cyanoprop-2-enamide?
The IUPAC name of (E)-N-(3-chlorophenyl)-3-[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]-2-cyanoprop-2-enamide (CID 15991163) is (E)-N-(3-chlorophenyl)-3-[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]-2-cyanoprop-2-enamide.
What is the SMILES notation for (E)-N-(3-chlorophenyl)-3-[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]-2-cyanoprop-2-enamide?
The canonical SMILES for (E)-N-(3-chlorophenyl)-3-[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]-2-cyanoprop-2-enamide is Cc1c(/C=C(\C#N)C(=O)Nc2cccc(Cl)c2)c2ccccc2n1Cc1ccccc1Cl.
What is the InChIKey of (E)-N-(3-chlorophenyl)-3-[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]-2-cyanoprop-2-enamide?
The InChIKey is PETFVDKXHHGXNE-CPNJWEJPSA-N. The full InChI is InChI=1S/C26H19Cl2N3O/c1-17-23(13-19(15-29)26(32)30-21-9-6-8-20(27)14-21)22-10-3-5-12-25(22)31(17)16-18-7-2-4-11-24(18)28/h2-14H,16H2,1H3,(H,30,32)/b19-13+.
What are the key properties of (E)-N-(3-chlorophenyl)-3-[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]-2-cyanoprop-2-enamide?
(E)-N-(3-chlorophenyl)-3-[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]-2-cyanoprop-2-enamide has a molecular weight of 460.36 g/mol, XLogP of 6.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3-chlorophenyl)-3-[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]-2-cyanoprop-2-enamide is sourced from PubChem (CID 15991163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).