(Z)-3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide

C27H22ClN3O — CID 126234641

About (Z)-3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide

(Z)-3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide (PubChem CID 126234641) has the molecular formula C27H22ClN3O and a molecular weight of 439.95 g/mol. Its IUPAC name is (Z)-3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
• PubChem CID: 126234641
• Molecular Formula: C27H22ClN3O
• Molecular Weight: 439.95 g/mol
• Exact Mass: 439.15
• IUPAC Name: (Z)-3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
• SMILES: C[C@H](NC(=O)/C(C#N)=C\c1cn(Cc2ccc(Cl)cc2)c2ccccc12)c1ccccc1
• InChI: InChI=1S/C27H22ClN3O/c1-19(21-7-3-2-4-8-21)30-27(32)22(16-29)15-23-18-31(26-10-6-5-9-25(23)26)17-20-11-13-24(28)14-12-20/h2-15,18-19H,17H2,1H3,(H,30,32)/b22-15-/t19-/m0/s1
• InChIKey: AHSLODJTWWWJCC-UQRWVXEISA-N
• XLogP: 6.13
• TPSA: 57.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.95
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide?

The IUPAC name of (Z)-3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide (CID 126234641) is (Z)-3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide.

What is the SMILES notation for (Z)-3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide?

The canonical SMILES for (Z)-3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide is C[C@H](NC(=O)/C(C#N)=C\c1cn(Cc2ccc(Cl)cc2)c2ccccc12)c1ccccc1.

What is the InChIKey of (Z)-3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide?

The InChIKey is AHSLODJTWWWJCC-UQRWVXEISA-N. The full InChI is InChI=1S/C27H22ClN3O/c1-19(21-7-3-2-4-8-21)30-27(32)22(16-29)15-23-18-31(26-10-6-5-9-25(23)26)17-20-11-13-24(28)14-12-20/h2-15,18-19H,17H2,1H3,(H,30,32)/b22-15-/t19-/m0/s1.

What are the key properties of (Z)-3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide?

(Z)-3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide has a molecular weight of 439.95 g/mol, XLogP of 6.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide is sourced from PubChem (CID 126234641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).