5-chloro-3-[(1R)-3-(2-cyanoethenyl)-2-methyl-2-(3-methylphenyl)phosphinan-1-yl]-1H-indole-2-carboxamide

C25H25ClN3OP — CID 67258173

About 5-chloro-3-[(1R)-3-(2-cyanoethenyl)-2-methyl-2-(3-methylphenyl)phosphinan-1-yl]-1H-indole-2-carboxamide

5-chloro-3-[(1R)-3-(2-cyanoethenyl)-2-methyl-2-(3-methylphenyl)phosphinan-1-yl]-1H-indole-2-carboxamide (PubChem CID 67258173) has the molecular formula C25H25ClN3OP and a molecular weight of 449.92 g/mol. Its IUPAC name is 5-chloro-3-[(1R)-3-(2-cyanoethenyl)-2-methyl-2-(3-methylphenyl)phosphinan-1-yl]-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-3-[(1R)-3-(2-cyanoethenyl)-2-methyl-2-(3-methylphenyl)phosphinan-1-yl]-1H-indole-2-carboxamide
• PubChem CID: 67258173
• Molecular Formula: C25H25ClN3OP
• Molecular Weight: 449.92 g/mol
• Exact Mass: 449.14
• IUPAC Name: 5-chloro-3-[(1R)-3-(2-cyanoethenyl)-2-methyl-2-(3-methylphenyl)phosphinan-1-yl]-1H-indole-2-carboxamide
• SMILES: Cc1cccc(C2(C)C(C=CC#N)CCC[P@@]2c2c(C(N)=O)[nH]c3ccc(Cl)cc23)c1
• InChI: InChI=1S/C25H25ClN3OP/c1-16-6-3-7-18(14-16)25(2)17(8-4-12-27)9-5-13-31(25)23-20-15-19(26)10-11-21(20)29-22(23)24(28)30/h3-4,6-8,10-11,14-15,17,29H,5,9,13H2,1-2H3,(H2,28,30)/t17?,25?,31-/m0/s1
• InChIKey: BVBXWELLJDPXMG-HCQCMHSZSA-N
• XLogP: 5.74
• TPSA: 82.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.92
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[(1R)-3-(2-cyanoethenyl)-2-methyl-2-(3-methylphenyl)phosphinan-1-yl]-1H-indole-2-carboxamide?

The IUPAC name of 5-chloro-3-[(1R)-3-(2-cyanoethenyl)-2-methyl-2-(3-methylphenyl)phosphinan-1-yl]-1H-indole-2-carboxamide (CID 67258173) is 5-chloro-3-[(1R)-3-(2-cyanoethenyl)-2-methyl-2-(3-methylphenyl)phosphinan-1-yl]-1H-indole-2-carboxamide.

What is the SMILES notation for 5-chloro-3-[(1R)-3-(2-cyanoethenyl)-2-methyl-2-(3-methylphenyl)phosphinan-1-yl]-1H-indole-2-carboxamide?

The canonical SMILES for 5-chloro-3-[(1R)-3-(2-cyanoethenyl)-2-methyl-2-(3-methylphenyl)phosphinan-1-yl]-1H-indole-2-carboxamide is Cc1cccc(C2(C)C(C=CC#N)CCC[P@@]2c2c(C(N)=O)[nH]c3ccc(Cl)cc23)c1.

What is the InChIKey of 5-chloro-3-[(1R)-3-(2-cyanoethenyl)-2-methyl-2-(3-methylphenyl)phosphinan-1-yl]-1H-indole-2-carboxamide?

The InChIKey is BVBXWELLJDPXMG-HCQCMHSZSA-N. The full InChI is InChI=1S/C25H25ClN3OP/c1-16-6-3-7-18(14-16)25(2)17(8-4-12-27)9-5-13-31(25)23-20-15-19(26)10-11-21(20)29-22(23)24(28)30/h3-4,6-8,10-11,14-15,17,29H,5,9,13H2,1-2H3,(H2,28,30)/t17?,25?,31-/m0/s1.

What are the key properties of 5-chloro-3-[(1R)-3-(2-cyanoethenyl)-2-methyl-2-(3-methylphenyl)phosphinan-1-yl]-1H-indole-2-carboxamide?

5-chloro-3-[(1R)-3-(2-cyanoethenyl)-2-methyl-2-(3-methylphenyl)phosphinan-1-yl]-1H-indole-2-carboxamide has a molecular weight of 449.92 g/mol, XLogP of 5.74, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-3-[(1R)-3-(2-cyanoethenyl)-2-methyl-2-(3-methylphenyl)phosphinan-1-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 67258173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).