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

C30H25ClFN5O3 — CID 122503746

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

methyl (7S)-7-[[2-chloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-7-(3-fluorophenyl)-2-methyl-8,9-dihydro-6H-pyrido[1,2-a]indole-10-carboxylate (PubChem CID 122503746) has the molecular formula C30H25ClFN5O3 and a molecular weight of 558.01 g/mol. Its IUPAC name is methyl (7S)-7-[[2-chloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-7-(3-fluorophenyl)-2-methyl-8,9-dihydro-6H-pyrido[1,2-a]indole-10-carboxylate.

Molecular Properties

• Compound Name: methyl (7S)-7-[[2-chloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-7-(3-fluorophenyl)-2-methyl-8,9-dihydro-6H-pyrido[1,2-a]indole-10-carboxylate
• PubChem CID: 122503746
• Molecular Formula: C30H25ClFN5O3
• Molecular Weight: 558.01 g/mol
• Exact Mass: 557.16
• IUPAC Name: methyl (7S)-7-[[2-chloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-7-(3-fluorophenyl)-2-methyl-8,9-dihydro-6H-pyrido[1,2-a]indole-10-carboxylate
• SMILES: COC(=O)c1c2n(c3ccc(C)cc13)C[C@@](NC(=O)c1ccc(-n3cnnc3)cc1Cl)(c1cccc(F)c1)CC2
• InChI: InChI=1S/C30H25ClFN5O3/c1-18-6-9-25-23(12-18)27(29(39)40-2)26-10-11-30(15-37(25)26,19-4-3-5-20(32)13-19)35-28(38)22-8-7-21(14-24(22)31)36-16-33-34-17-36/h3-9,12-14,16-17H,10-11,15H2,1-2H3,(H,35,38)/t30-/m1/s1
• InChIKey: WFDJJTKAABNDAV-SSEXGKCCSA-N
• XLogP: 5.38
• TPSA: 91.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.01
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl (7S)-7-[[2-chloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-7-(3-fluorophenyl)-2-methyl-8,9-dihydro-6H-pyrido[1,2-a]indole-10-carboxylate (CID 122503746) is methyl (7S)-7-[[2-chloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-7-(3-fluorophenyl)-2-methyl-8,9-dihydro-6H-pyrido[1,2-a]indole-10-carboxylate.

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

The canonical SMILES for methyl (7S)-7-[[2-chloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-7-(3-fluorophenyl)-2-methyl-8,9-dihydro-6H-pyrido[1,2-a]indole-10-carboxylate is COC(=O)c1c2n(c3ccc(C)cc13)C[C@@](NC(=O)c1ccc(-n3cnnc3)cc1Cl)(c1cccc(F)c1)CC2.

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

The InChIKey is WFDJJTKAABNDAV-SSEXGKCCSA-N. The full InChI is InChI=1S/C30H25ClFN5O3/c1-18-6-9-25-23(12-18)27(29(39)40-2)26-10-11-30(15-37(25)26,19-4-3-5-20(32)13-19)35-28(38)22-8-7-21(14-24(22)31)36-16-33-34-17-36/h3-9,12-14,16-17H,10-11,15H2,1-2H3,(H,35,38)/t30-/m1/s1.

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

methyl (7S)-7-[[2-chloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-7-(3-fluorophenyl)-2-methyl-8,9-dihydro-6H-pyrido[1,2-a]indole-10-carboxylate has a molecular weight of 558.01 g/mol, XLogP of 5.38, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (7S)-7-[[2-chloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-7-(3-fluorophenyl)-2-methyl-8,9-dihydro-6H-pyrido[1,2-a]indole-10-carboxylate is sourced from PubChem (CID 122503746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).