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

C29H25N5O3 — CID 122473217

IUPAC(7S)-2-methyl-7-phenyl-7-[[4-(1,2,4-triazol-4-yl)benzoyl]amino]-8,9-dihydro-6H-pyrido[1,2-a]indole-10-carboxylic acid
SMILESCc1ccc2c(c1)c(C(=O)O)c1n2C[C@@](NC(=O)c2ccc(-n3cnnc3)cc2)(c2ccccc2)CC1
InChIInChI=1S/C29H25N5O3/c1-19-7-12-24-23(15-19)26(28(36)37)25-13-14-29(16-34(24)25,21-5-3-2-4-6-21)32-27(35)20-8-10-22(11-9-20)33-17-30-31-18-33/h2-12,15,17-18H,13-14,16H2,1H3,(H,32,35)(H,36,37)/t29-/m1/s1
InChIKeyDBWCHDWCJLHGOT-GDLZYMKVSA-N
MW491.55 g/mol
LogP4.50
Rot. Bonds5

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

(7S)-2-methyl-7-phenyl-7-[[4-(1,2,4-triazol-4-yl)benzoyl]amino]-8,9-dihydro-6H-pyrido[1,2-a]indole-10-carboxylic acid (PubChem CID 122473217) has the molecular formula C29H25N5O3 and a molecular weight of 491.55 g/mol. Its IUPAC name is (7S)-2-methyl-7-phenyl-7-[[4-(1,2,4-triazol-4-yl)benzoyl]amino]-8,9-dihydro-6H-pyrido[1,2-a]indole-10-carboxylic acid.

Molecular Properties

Compound Name(7S)-2-methyl-7-phenyl-7-[[4-(1,2,4-triazol-4-yl)benzoyl]amino]-8,9-dihydro-6H-pyrido[1,2-a]indole-10-carboxylic acid
PubChem CID122473217
Molecular FormulaC29H25N5O3
Molecular Weight491.55 g/mol
Exact Mass491.20
IUPAC Name(7S)-2-methyl-7-phenyl-7-[[4-(1,2,4-triazol-4-yl)benzoyl]amino]-8,9-dihydro-6H-pyrido[1,2-a]indole-10-carboxylic acid
SMILESCc1ccc2c(c1)c(C(=O)O)c1n2C[C@@](NC(=O)c2ccc(-n3cnnc3)cc2)(c2ccccc2)CC1
InChIInChI=1S/C29H25N5O3/c1-19-7-12-24-23(15-19)26(28(36)37)25-13-14-29(16-34(24)25,21-5-3-2-4-6-21)32-27(35)20-8-10-22(11-9-20)33-17-30-31-18-33/h2-12,15,17-18H,13-14,16H2,1H3,(H,32,35)(H,36,37)/t29-/m1/s1
InChIKeyDBWCHDWCJLHGOT-GDLZYMKVSA-N
XLogP4.50
TPSA102.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.55
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (7S)-2-methyl-7-phenyl-7-[[4-(1,2,4-triazol-4-yl)benzoyl]amino]-8,9-dihydro-6H-pyrido[1,2-a]indole-10-carboxylic acid?
The IUPAC name of (7S)-2-methyl-7-phenyl-7-[[4-(1,2,4-triazol-4-yl)benzoyl]amino]-8,9-dihydro-6H-pyrido[1,2-a]indole-10-carboxylic acid (CID 122473217) is (7S)-2-methyl-7-phenyl-7-[[4-(1,2,4-triazol-4-yl)benzoyl]amino]-8,9-dihydro-6H-pyrido[1,2-a]indole-10-carboxylic acid.
What is the SMILES notation for (7S)-2-methyl-7-phenyl-7-[[4-(1,2,4-triazol-4-yl)benzoyl]amino]-8,9-dihydro-6H-pyrido[1,2-a]indole-10-carboxylic acid?
The canonical SMILES for (7S)-2-methyl-7-phenyl-7-[[4-(1,2,4-triazol-4-yl)benzoyl]amino]-8,9-dihydro-6H-pyrido[1,2-a]indole-10-carboxylic acid is Cc1ccc2c(c1)c(C(=O)O)c1n2C[C@@](NC(=O)c2ccc(-n3cnnc3)cc2)(c2ccccc2)CC1.
What is the InChIKey of (7S)-2-methyl-7-phenyl-7-[[4-(1,2,4-triazol-4-yl)benzoyl]amino]-8,9-dihydro-6H-pyrido[1,2-a]indole-10-carboxylic acid?
The InChIKey is DBWCHDWCJLHGOT-GDLZYMKVSA-N. The full InChI is InChI=1S/C29H25N5O3/c1-19-7-12-24-23(15-19)26(28(36)37)25-13-14-29(16-34(24)25,21-5-3-2-4-6-21)32-27(35)20-8-10-22(11-9-20)33-17-30-31-18-33/h2-12,15,17-18H,13-14,16H2,1H3,(H,32,35)(H,36,37)/t29-/m1/s1.
What are the key properties of (7S)-2-methyl-7-phenyl-7-[[4-(1,2,4-triazol-4-yl)benzoyl]amino]-8,9-dihydro-6H-pyrido[1,2-a]indole-10-carboxylic acid?
(7S)-2-methyl-7-phenyl-7-[[4-(1,2,4-triazol-4-yl)benzoyl]amino]-8,9-dihydro-6H-pyrido[1,2-a]indole-10-carboxylic acid has a molecular weight of 491.55 g/mol, XLogP of 4.50, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-2-methyl-7-phenyl-7-[[4-(1,2,4-triazol-4-yl)benzoyl]amino]-8,9-dihydro-6H-pyrido[1,2-a]indole-10-carboxylic acid is sourced from PubChem (CID 122473217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).