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

C31H26ClN5O3 — CID 122472953

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

(E)-3-[(7S)-7-[[2-chloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-10-yl]prop-2-enoic acid (PubChem CID 122472953) has the molecular formula C31H26ClN5O3 and a molecular weight of 552.03 g/mol. Its IUPAC name is (E)-3-[(7S)-7-[[2-chloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-10-yl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[(7S)-7-[[2-chloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-10-yl]prop-2-enoic acid
• PubChem CID: 122472953
• Molecular Formula: C31H26ClN5O3
• Molecular Weight: 552.03 g/mol
• Exact Mass: 551.17
• IUPAC Name: (E)-3-[(7S)-7-[[2-chloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-10-yl]prop-2-enoic acid
• SMILES: Cc1ccc2c(c1)c(/C=C/C(=O)O)c1n2C[C@@](NC(=O)c2ccc(-n3cnnc3)cc2Cl)(c2ccccc2)CC1
• InChI: InChI=1S/C31H26ClN5O3/c1-20-7-11-27-25(15-20)23(10-12-29(38)39)28-13-14-31(17-37(27)28,21-5-3-2-4-6-21)35-30(40)24-9-8-22(16-26(24)32)36-18-33-34-19-36/h2-12,15-16,18-19H,13-14,17H2,1H3,(H,35,40)(H,38,39)/b12-10+/t31-/m1/s1
• InChIKey: NGSBGEPVNBRIAZ-QAZCHZEGSA-N
• XLogP: 5.55
• TPSA: 102.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.03
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (E)-3-[(7S)-7-[[2-chloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-10-yl]prop-2-enoic acid (CID 122472953) is (E)-3-[(7S)-7-[[2-chloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-10-yl]prop-2-enoic acid.

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

The canonical SMILES for (E)-3-[(7S)-7-[[2-chloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-10-yl]prop-2-enoic acid is Cc1ccc2c(c1)c(/C=C/C(=O)O)c1n2C[C@@](NC(=O)c2ccc(-n3cnnc3)cc2Cl)(c2ccccc2)CC1.

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

The InChIKey is NGSBGEPVNBRIAZ-QAZCHZEGSA-N. The full InChI is InChI=1S/C31H26ClN5O3/c1-20-7-11-27-25(15-20)23(10-12-29(38)39)28-13-14-31(17-37(27)28,21-5-3-2-4-6-21)35-30(40)24-9-8-22(16-26(24)32)36-18-33-34-19-36/h2-12,15-16,18-19H,13-14,17H2,1H3,(H,35,40)(H,38,39)/b12-10+/t31-/m1/s1.

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

(E)-3-[(7S)-7-[[2-chloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-10-yl]prop-2-enoic acid has a molecular weight of 552.03 g/mol, XLogP of 5.55, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[(7S)-7-[[2-chloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-10-yl]prop-2-enoic acid is sourced from PubChem (CID 122472953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).