(7S)-7-[[2-chloro-4-(3-methoxy-1,2,4-triazol-1-yl)benzoyl]amino]-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indole-10-carboxylic acid

C30H26ClN5O4 — CID 122473228

About (7S)-7-[[2-chloro-4-(3-methoxy-1,2,4-triazol-1-yl)benzoyl]amino]-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indole-10-carboxylic acid

(7S)-7-[[2-chloro-4-(3-methoxy-1,2,4-triazol-1-yl)benzoyl]amino]-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indole-10-carboxylic acid (PubChem CID 122473228) has the molecular formula C30H26ClN5O4 and a molecular weight of 556.02 g/mol. Its IUPAC name is (7S)-7-[[2-chloro-4-(3-methoxy-1,2,4-triazol-1-yl)benzoyl]amino]-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indole-10-carboxylic acid.

Molecular Properties

• Compound Name: (7S)-7-[[2-chloro-4-(3-methoxy-1,2,4-triazol-1-yl)benzoyl]amino]-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indole-10-carboxylic acid
• PubChem CID: 122473228
• Molecular Formula: C30H26ClN5O4
• Molecular Weight: 556.02 g/mol
• Exact Mass: 555.17
• IUPAC Name: (7S)-7-[[2-chloro-4-(3-methoxy-1,2,4-triazol-1-yl)benzoyl]amino]-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indole-10-carboxylic acid
• SMILES: COc1ncn(-c2ccc(C(=O)N[C@]3(c4ccccc4)CCc4c(C(=O)O)c5cc(C)ccc5n4C3)c(Cl)c2)n1
• InChI: InChI=1S/C30H26ClN5O4/c1-18-8-11-24-22(14-18)26(28(38)39)25-12-13-30(16-35(24)25,19-6-4-3-5-7-19)33-27(37)21-10-9-20(15-23(21)31)36-17-32-29(34-36)40-2/h3-11,14-15,17H,12-13,16H2,1-2H3,(H,33,37)(H,38,39)/t30-/m1/s1
• InChIKey: DHFMDDDJUOLTGZ-SSEXGKCCSA-N
• XLogP: 5.16
• TPSA: 111.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.02
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (7S)-7-[[2-chloro-4-(3-methoxy-1,2,4-triazol-1-yl)benzoyl]amino]-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indole-10-carboxylic acid?

The IUPAC name of (7S)-7-[[2-chloro-4-(3-methoxy-1,2,4-triazol-1-yl)benzoyl]amino]-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indole-10-carboxylic acid (CID 122473228) is (7S)-7-[[2-chloro-4-(3-methoxy-1,2,4-triazol-1-yl)benzoyl]amino]-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indole-10-carboxylic acid.

What is the SMILES notation for (7S)-7-[[2-chloro-4-(3-methoxy-1,2,4-triazol-1-yl)benzoyl]amino]-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indole-10-carboxylic acid?

The canonical SMILES for (7S)-7-[[2-chloro-4-(3-methoxy-1,2,4-triazol-1-yl)benzoyl]amino]-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indole-10-carboxylic acid is COc1ncn(-c2ccc(C(=O)N[C@]3(c4ccccc4)CCc4c(C(=O)O)c5cc(C)ccc5n4C3)c(Cl)c2)n1.

What is the InChIKey of (7S)-7-[[2-chloro-4-(3-methoxy-1,2,4-triazol-1-yl)benzoyl]amino]-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indole-10-carboxylic acid?

The InChIKey is DHFMDDDJUOLTGZ-SSEXGKCCSA-N. The full InChI is InChI=1S/C30H26ClN5O4/c1-18-8-11-24-22(14-18)26(28(38)39)25-12-13-30(16-35(24)25,19-6-4-3-5-7-19)33-27(37)21-10-9-20(15-23(21)31)36-17-32-29(34-36)40-2/h3-11,14-15,17H,12-13,16H2,1-2H3,(H,33,37)(H,38,39)/t30-/m1/s1.

What are the key properties of (7S)-7-[[2-chloro-4-(3-methoxy-1,2,4-triazol-1-yl)benzoyl]amino]-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indole-10-carboxylic acid?

(7S)-7-[[2-chloro-4-(3-methoxy-1,2,4-triazol-1-yl)benzoyl]amino]-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indole-10-carboxylic acid has a molecular weight of 556.02 g/mol, XLogP of 5.16, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-7-[[2-chloro-4-(3-methoxy-1,2,4-triazol-1-yl)benzoyl]amino]-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indole-10-carboxylic acid is sourced from PubChem (CID 122473228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).