(E)-3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-(6-fluoro-1H-indole-3-carbonyl)prop-2-enenitrile

C₂₇H₁₇ClFN₃O — CID 118715287

About (E)-3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-(6-fluoro-1H-indole-3-carbonyl)prop-2-enenitrile

(E)-3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-(6-fluoro-1H-indole-3-carbonyl)prop-2-enenitrile (PubChem CID 118715287) has the molecular formula C₂₇H₁₇ClFN₃O and a molecular weight of 453.90 g/mol. Its IUPAC name is (E)-3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-(6-fluoro-1H-indole-3-carbonyl)prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-(6-fluoro-1H-indole-3-carbonyl)prop-2-enenitrile
• PubChem CID: 118715287
• Molecular Formula: C₂₇H₁₇ClFN₃O
• Molecular Weight: 453.90 g/mol
• Exact Mass: 453.10
• IUPAC Name: (E)-3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-(6-fluoro-1H-indole-3-carbonyl)prop-2-enenitrile
• SMILES: N#C/C(=C\c1cn(Cc2ccc(Cl)cc2)c2ccccc12)C(=O)c1c[nH]c2cc(F)ccc12
• InChI: InChI=1S/C27H17ClFN3O/c28-20-7-5-17(6-8-20)15-32-16-19(22-3-1-2-4-26(22)32)11-18(13-30)27(33)24-14-31-25-12-21(29)9-10-23(24)25/h1-12,14,16,31H,15H2/b18-11+
• InChIKey: AAINIEKOWJZKIL-WOJGMQOQSA-N
• XLogP: 6.75
• TPSA: 61.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.90
LogP ≤ 5	6.75
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 (E)-3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-(6-fluoro-1H-indole-3-carbonyl)prop-2-enenitrile?

The IUPAC name of (E)-3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-(6-fluoro-1H-indole-3-carbonyl)prop-2-enenitrile (CID 118715287) is (E)-3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-(6-fluoro-1H-indole-3-carbonyl)prop-2-enenitrile.

What is the SMILES notation for (E)-3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-(6-fluoro-1H-indole-3-carbonyl)prop-2-enenitrile?

The canonical SMILES for (E)-3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-(6-fluoro-1H-indole-3-carbonyl)prop-2-enenitrile is N#C/C(=C\c1cn(Cc2ccc(Cl)cc2)c2ccccc12)C(=O)c1c[nH]c2cc(F)ccc12.

What is the InChIKey of (E)-3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-(6-fluoro-1H-indole-3-carbonyl)prop-2-enenitrile?

The InChIKey is AAINIEKOWJZKIL-WOJGMQOQSA-N. The full InChI is InChI=1S/C27H17ClFN3O/c28-20-7-5-17(6-8-20)15-32-16-19(22-3-1-2-4-26(22)32)11-18(13-30)27(33)24-14-31-25-12-21(29)9-10-23(24)25/h1-12,14,16,31H,15H2/b18-11+.

What are the key properties of (E)-3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-(6-fluoro-1H-indole-3-carbonyl)prop-2-enenitrile?

(E)-3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-(6-fluoro-1H-indole-3-carbonyl)prop-2-enenitrile has a molecular weight of 453.90 g/mol, XLogP of 6.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-(6-fluoro-1H-indole-3-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 118715287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118715287 — identifiers, structure, computed properties (public domain)

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