3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile

C27H21ClN2O3 — CID 3279362

About 3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile

3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile (PubChem CID 3279362) has the molecular formula C27H21ClN2O3 and a molecular weight of 456.93 g/mol. Its IUPAC name is 3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile.

Molecular Properties

• Compound Name: 3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile
• PubChem CID: 3279362
• Molecular Formula: C27H21ClN2O3
• Molecular Weight: 456.93 g/mol
• Exact Mass: 456.12
• IUPAC Name: 3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile
• SMILES: COc1cc(C=C(C#N)C(=O)c2c(C)[nH]c3ccccc23)ccc1OCc1ccc(Cl)cc1
• InChI: InChI=1S/C27H21ClN2O3/c1-17-26(22-5-3-4-6-23(22)30-17)27(31)20(15-29)13-19-9-12-24(25(14-19)32-2)33-16-18-7-10-21(28)11-8-18/h3-14,30H,16H2,1-2H3
• InChIKey: WAXYAPKOHXMBSL-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 75.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.93
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile?

The IUPAC name of 3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile (CID 3279362) is 3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile.

What is the SMILES notation for 3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile?

The canonical SMILES for 3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile is COc1cc(C=C(C#N)C(=O)c2c(C)[nH]c3ccccc23)ccc1OCc1ccc(Cl)cc1.

What is the InChIKey of 3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile?

The InChIKey is WAXYAPKOHXMBSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClN2O3/c1-17-26(22-5-3-4-6-23(22)30-17)27(31)20(15-29)13-19-9-12-24(25(14-19)32-2)33-16-18-7-10-21(28)11-8-18/h3-14,30H,16H2,1-2H3.

What are the key properties of 3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile?

3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile has a molecular weight of 456.93 g/mol, XLogP of 6.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 3279362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).