2-chloro-N-[(7S)-2-methyl-7-phenyl-10-(2H-tetrazol-5-yl)-8,9-dihydro-6H-pyrido[1,2-a]indol-7-yl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide

C30H26ClN9O — CID 122473028

About 2-chloro-N-[(7S)-2-methyl-7-phenyl-10-(2H-tetrazol-5-yl)-8,9-dihydro-6H-pyrido[1,2-a]indol-7-yl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide

2-chloro-N-[(7S)-2-methyl-7-phenyl-10-(2H-tetrazol-5-yl)-8,9-dihydro-6H-pyrido[1,2-a]indol-7-yl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide (PubChem CID 122473028) has the molecular formula C30H26ClN9O and a molecular weight of 564.05 g/mol. Its IUPAC name is 2-chloro-N-[(7S)-2-methyl-7-phenyl-10-(2H-tetrazol-5-yl)-8,9-dihydro-6H-pyrido[1,2-a]indol-7-yl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[(7S)-2-methyl-7-phenyl-10-(2H-tetrazol-5-yl)-8,9-dihydro-6H-pyrido[1,2-a]indol-7-yl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
• PubChem CID: 122473028
• Molecular Formula: C30H26ClN9O
• Molecular Weight: 564.05 g/mol
• Exact Mass: 563.19
• IUPAC Name: 2-chloro-N-[(7S)-2-methyl-7-phenyl-10-(2H-tetrazol-5-yl)-8,9-dihydro-6H-pyrido[1,2-a]indol-7-yl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
• SMILES: Cc1ccc2c(c1)c(-c1nn[nH]n1)c1n2C[C@@](NC(=O)c2ccc(-n3cnc(C)n3)cc2Cl)(c2ccccc2)CC1
• InChI: InChI=1S/C30H26ClN9O/c1-18-8-11-25-23(14-18)27(28-34-37-38-35-28)26-12-13-30(16-39(25)26,20-6-4-3-5-7-20)33-29(41)22-10-9-21(15-24(22)31)40-17-32-19(2)36-40/h3-11,14-15,17H,12-13,16H2,1-2H3,(H,33,41)(H,34,35,37,38)/t30-/m1/s1
• InChIKey: BTCBRKFGSNORDS-SSEXGKCCSA-N
• XLogP: 4.94
• TPSA: 119.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.05
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(7S)-2-methyl-7-phenyl-10-(2H-tetrazol-5-yl)-8,9-dihydro-6H-pyrido[1,2-a]indol-7-yl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide?

The IUPAC name of 2-chloro-N-[(7S)-2-methyl-7-phenyl-10-(2H-tetrazol-5-yl)-8,9-dihydro-6H-pyrido[1,2-a]indol-7-yl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide (CID 122473028) is 2-chloro-N-[(7S)-2-methyl-7-phenyl-10-(2H-tetrazol-5-yl)-8,9-dihydro-6H-pyrido[1,2-a]indol-7-yl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide.

What is the SMILES notation for 2-chloro-N-[(7S)-2-methyl-7-phenyl-10-(2H-tetrazol-5-yl)-8,9-dihydro-6H-pyrido[1,2-a]indol-7-yl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide?

The canonical SMILES for 2-chloro-N-[(7S)-2-methyl-7-phenyl-10-(2H-tetrazol-5-yl)-8,9-dihydro-6H-pyrido[1,2-a]indol-7-yl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide is Cc1ccc2c(c1)c(-c1nn[nH]n1)c1n2C[C@@](NC(=O)c2ccc(-n3cnc(C)n3)cc2Cl)(c2ccccc2)CC1.

What is the InChIKey of 2-chloro-N-[(7S)-2-methyl-7-phenyl-10-(2H-tetrazol-5-yl)-8,9-dihydro-6H-pyrido[1,2-a]indol-7-yl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide?

The InChIKey is BTCBRKFGSNORDS-SSEXGKCCSA-N. The full InChI is InChI=1S/C30H26ClN9O/c1-18-8-11-25-23(14-18)27(28-34-37-38-35-28)26-12-13-30(16-39(25)26,20-6-4-3-5-7-20)33-29(41)22-10-9-21(15-24(22)31)40-17-32-19(2)36-40/h3-11,14-15,17H,12-13,16H2,1-2H3,(H,33,41)(H,34,35,37,38)/t30-/m1/s1.

What are the key properties of 2-chloro-N-[(7S)-2-methyl-7-phenyl-10-(2H-tetrazol-5-yl)-8,9-dihydro-6H-pyrido[1,2-a]indol-7-yl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide?

2-chloro-N-[(7S)-2-methyl-7-phenyl-10-(2H-tetrazol-5-yl)-8,9-dihydro-6H-pyrido[1,2-a]indol-7-yl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide has a molecular weight of 564.05 g/mol, XLogP of 4.94, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[(7S)-2-methyl-7-phenyl-10-(2H-tetrazol-5-yl)-8,9-dihydro-6H-pyrido[1,2-a]indol-7-yl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide is sourced from PubChem (CID 122473028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).