(E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile

C23H22N2O3 — CID 7912468

About (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile

(E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile (PubChem CID 7912468) has the molecular formula C23H22N2O3 and a molecular weight of 374.44 g/mol. Its IUPAC name is (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile
• PubChem CID: 7912468
• Molecular Formula: C23H22N2O3
• Molecular Weight: 374.44 g/mol
• Exact Mass: 374.16
• IUPAC Name: (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile
• SMILES: COc1cc(/C=C(\C#N)C(=O)c2c(C)[nH]c3ccccc23)ccc1OC(C)C
• InChI: InChI=1S/C23H22N2O3/c1-14(2)28-20-10-9-16(12-21(20)27-4)11-17(13-24)23(26)22-15(3)25-19-8-6-5-7-18(19)22/h5-12,14,25H,1-4H3/b17-11+
• InChIKey: PDOUMIMSXLNDQX-GZTJUZNOSA-N
• XLogP: 5.06
• TPSA: 75.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	374.44
LogP ≤ 5	5.06
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 (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile?

The IUPAC name of (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile (CID 7912468) is (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile.

What is the SMILES notation for (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile?

The canonical SMILES for (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile is COc1cc(/C=C(\C#N)C(=O)c2c(C)[nH]c3ccccc23)ccc1OC(C)C.

What is the InChIKey of (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile?

The InChIKey is PDOUMIMSXLNDQX-GZTJUZNOSA-N. The full InChI is InChI=1S/C23H22N2O3/c1-14(2)28-20-10-9-16(12-21(20)27-4)11-17(13-24)23(26)22-15(3)25-19-8-6-5-7-18(19)22/h5-12,14,25H,1-4H3/b17-11+.

What are the key properties of (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile?

(E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile has a molecular weight of 374.44 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 7912468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).