(7R)-7-[[2-chloro-4-(1-methyl-5-oxo-1,2,4-triazol-4-yl)benzoyl]amino]-2,7-dimethyl-8,9-dihydro-6H-pyrido[1,2-a]indole-10-carboxylic acid

C25H24ClN5O4 — CID 167031587

IUPAC(7R)-7-[[2-chloro-4-(1-methyl-5-oxo-1,2,4-triazol-4-yl)benzoyl]amino]-2,7-dimethyl-8,9-dihydro-6H-pyrido[1,2-a]indole-10-carboxylic acid
SMILESCc1ccc2c(c1)c(C(=O)O)c1n2C[C@](C)(NC(=O)c2ccc(-n3cnn(C)c3=O)cc2Cl)CC1
InChIInChI=1S/C25H24ClN5O4/c1-14-4-7-19-17(10-14)21(23(33)34)20-8-9-25(2,12-30(19)20)28-22(32)16-6-5-15(11-18(16)26)31-13-27-29(3)24(31)35/h4-7,10-11,13H,8-9,12H2,1-3H3,(H,28,32)(H,33,34)/t25-/m1/s1
InChIKeyNJMMDZCEFNZVOH-RUZDIDTESA-N
MW493.95 g/mol
LogP3.32
Rot. Bonds4

About (7R)-7-[[2-chloro-4-(1-methyl-5-oxo-1,2,4-triazol-4-yl)benzoyl]amino]-2,7-dimethyl-8,9-dihydro-6H-pyrido[1,2-a]indole-10-carboxylic acid

(7R)-7-[[2-chloro-4-(1-methyl-5-oxo-1,2,4-triazol-4-yl)benzoyl]amino]-2,7-dimethyl-8,9-dihydro-6H-pyrido[1,2-a]indole-10-carboxylic acid (PubChem CID 167031587) has the molecular formula C25H24ClN5O4 and a molecular weight of 493.95 g/mol. Its IUPAC name is (7R)-7-[[2-chloro-4-(1-methyl-5-oxo-1,2,4-triazol-4-yl)benzoyl]amino]-2,7-dimethyl-8,9-dihydro-6H-pyrido[1,2-a]indole-10-carboxylic acid.

Molecular Properties

Compound Name(7R)-7-[[2-chloro-4-(1-methyl-5-oxo-1,2,4-triazol-4-yl)benzoyl]amino]-2,7-dimethyl-8,9-dihydro-6H-pyrido[1,2-a]indole-10-carboxylic acid
PubChem CID167031587
Molecular FormulaC25H24ClN5O4
Molecular Weight493.95 g/mol
Exact Mass493.15
IUPAC Name(7R)-7-[[2-chloro-4-(1-methyl-5-oxo-1,2,4-triazol-4-yl)benzoyl]amino]-2,7-dimethyl-8,9-dihydro-6H-pyrido[1,2-a]indole-10-carboxylic acid
SMILESCc1ccc2c(c1)c(C(=O)O)c1n2C[C@](C)(NC(=O)c2ccc(-n3cnn(C)c3=O)cc2Cl)CC1
InChIInChI=1S/C25H24ClN5O4/c1-14-4-7-19-17(10-14)21(23(33)34)20-8-9-25(2,12-30(19)20)28-22(32)16-6-5-15(11-18(16)26)31-13-27-29(3)24(31)35/h4-7,10-11,13H,8-9,12H2,1-3H3,(H,28,32)(H,33,34)/t25-/m1/s1
InChIKeyNJMMDZCEFNZVOH-RUZDIDTESA-N
XLogP3.32
TPSA111.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.95
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (7R)-7-[[2-chloro-4-(1-methyl-5-oxo-1,2,4-triazol-4-yl)benzoyl]amino]-2,7-dimethyl-8,9-dihydro-6H-pyrido[1,2-a]indole-10-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (7R)-7-[[2-chloro-4-(1-methyl-5-oxo-1,2,4-triazol-4-yl)benzoyl]amino]-2,7-dimethyl-8,9-dihydro-6H-pyrido[1,2-a]indole-10-carboxylic acid?
The IUPAC name of (7R)-7-[[2-chloro-4-(1-methyl-5-oxo-1,2,4-triazol-4-yl)benzoyl]amino]-2,7-dimethyl-8,9-dihydro-6H-pyrido[1,2-a]indole-10-carboxylic acid (CID 167031587) is (7R)-7-[[2-chloro-4-(1-methyl-5-oxo-1,2,4-triazol-4-yl)benzoyl]amino]-2,7-dimethyl-8,9-dihydro-6H-pyrido[1,2-a]indole-10-carboxylic acid.
What is the SMILES notation for (7R)-7-[[2-chloro-4-(1-methyl-5-oxo-1,2,4-triazol-4-yl)benzoyl]amino]-2,7-dimethyl-8,9-dihydro-6H-pyrido[1,2-a]indole-10-carboxylic acid?
The canonical SMILES for (7R)-7-[[2-chloro-4-(1-methyl-5-oxo-1,2,4-triazol-4-yl)benzoyl]amino]-2,7-dimethyl-8,9-dihydro-6H-pyrido[1,2-a]indole-10-carboxylic acid is Cc1ccc2c(c1)c(C(=O)O)c1n2C[C@](C)(NC(=O)c2ccc(-n3cnn(C)c3=O)cc2Cl)CC1.
What is the InChIKey of (7R)-7-[[2-chloro-4-(1-methyl-5-oxo-1,2,4-triazol-4-yl)benzoyl]amino]-2,7-dimethyl-8,9-dihydro-6H-pyrido[1,2-a]indole-10-carboxylic acid?
The InChIKey is NJMMDZCEFNZVOH-RUZDIDTESA-N. The full InChI is InChI=1S/C25H24ClN5O4/c1-14-4-7-19-17(10-14)21(23(33)34)20-8-9-25(2,12-30(19)20)28-22(32)16-6-5-15(11-18(16)26)31-13-27-29(3)24(31)35/h4-7,10-11,13H,8-9,12H2,1-3H3,(H,28,32)(H,33,34)/t25-/m1/s1.
What are the key properties of (7R)-7-[[2-chloro-4-(1-methyl-5-oxo-1,2,4-triazol-4-yl)benzoyl]amino]-2,7-dimethyl-8,9-dihydro-6H-pyrido[1,2-a]indole-10-carboxylic acid?
(7R)-7-[[2-chloro-4-(1-methyl-5-oxo-1,2,4-triazol-4-yl)benzoyl]amino]-2,7-dimethyl-8,9-dihydro-6H-pyrido[1,2-a]indole-10-carboxylic acid has a molecular weight of 493.95 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-[[2-chloro-4-(1-methyl-5-oxo-1,2,4-triazol-4-yl)benzoyl]amino]-2,7-dimethyl-8,9-dihydro-6H-pyrido[1,2-a]indole-10-carboxylic acid is sourced from PubChem (CID 167031587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).