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

C32H30ClN5O3 — CID 122503719

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

methyl 2-[(7S)-7-[[2-chloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-10-yl]acetate (PubChem CID 122503719) has the molecular formula C32H30ClN5O3 and a molecular weight of 568.08 g/mol. Its IUPAC name is methyl 2-[(7S)-7-[[2-chloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-10-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(7S)-7-[[2-chloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-10-yl]acetate
• PubChem CID: 122503719
• Molecular Formula: C32H30ClN5O3
• Molecular Weight: 568.08 g/mol
• Exact Mass: 567.20
• IUPAC Name: methyl 2-[(7S)-7-[[2-chloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-10-yl]acetate
• SMILES: COC(=O)Cc1c2n(c3ccc(C)cc13)C[C@@](NC(=O)c1ccc(-n3cnc(C)n3)cc1Cl)(c1ccccc1)CC2
• InChI: InChI=1S/C32H30ClN5O3/c1-20-9-12-28-25(15-20)26(17-30(39)41-3)29-13-14-32(18-37(28)29,22-7-5-4-6-8-22)35-31(40)24-11-10-23(16-27(24)33)38-19-34-21(2)36-38/h4-12,15-16,19H,13-14,17-18H2,1-3H3,(H,35,40)/t32-/m1/s1
• InChIKey: LUKLJVCEJZDGAT-JGCGQSQUSA-N
• XLogP: 5.48
• TPSA: 91.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.08
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl 2-[(7S)-7-[[2-chloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-10-yl]acetate (CID 122503719) is methyl 2-[(7S)-7-[[2-chloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-10-yl]acetate.

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

The canonical SMILES for methyl 2-[(7S)-7-[[2-chloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-10-yl]acetate is COC(=O)Cc1c2n(c3ccc(C)cc13)C[C@@](NC(=O)c1ccc(-n3cnc(C)n3)cc1Cl)(c1ccccc1)CC2.

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

The InChIKey is LUKLJVCEJZDGAT-JGCGQSQUSA-N. The full InChI is InChI=1S/C32H30ClN5O3/c1-20-9-12-28-25(15-20)26(17-30(39)41-3)29-13-14-32(18-37(28)29,22-7-5-4-6-8-22)35-31(40)24-11-10-23(16-27(24)33)38-19-34-21(2)36-38/h4-12,15-16,19H,13-14,17-18H2,1-3H3,(H,35,40)/t32-/m1/s1.

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

methyl 2-[(7S)-7-[[2-chloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-10-yl]acetate has a molecular weight of 568.08 g/mol, XLogP of 5.48, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(7S)-7-[[2-chloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-10-yl]acetate is sourced from PubChem (CID 122503719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).