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

C30H25ClFN5O3 — CID 122473159

IUPAC(7S)-7-[[2-chloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-7-(3-fluorophenyl)-2-methyl-8,9-dihydro-6H-pyrido[1,2-a]indole-10-carboxylic acid
SMILESCc1ccc2c(c1)c(C(=O)O)c1n2C[C@@](NC(=O)c2ccc(-n3cnc(C)n3)cc2Cl)(c2cccc(F)c2)CC1
InChIInChI=1S/C30H25ClFN5O3/c1-17-6-9-25-23(12-17)27(29(39)40)26-10-11-30(15-36(25)26,19-4-3-5-20(32)13-19)34-28(38)22-8-7-21(14-24(22)31)37-16-33-18(2)35-37/h3-9,12-14,16H,10-11,15H2,1-2H3,(H,34,38)(H,39,40)/t30-/m1/s1
InChIKeyILBIFWXZSVQNRB-SSEXGKCCSA-N
MW558.01 g/mol
LogP5.60
Rot. Bonds5

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

(7S)-7-[[2-chloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-7-(3-fluorophenyl)-2-methyl-8,9-dihydro-6H-pyrido[1,2-a]indole-10-carboxylic acid (PubChem CID 122473159) has the molecular formula C30H25ClFN5O3 and a molecular weight of 558.01 g/mol. Its IUPAC name is (7S)-7-[[2-chloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-7-(3-fluorophenyl)-2-methyl-8,9-dihydro-6H-pyrido[1,2-a]indole-10-carboxylic acid.

Molecular Properties

Compound Name(7S)-7-[[2-chloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-7-(3-fluorophenyl)-2-methyl-8,9-dihydro-6H-pyrido[1,2-a]indole-10-carboxylic acid
PubChem CID122473159
Molecular FormulaC30H25ClFN5O3
Molecular Weight558.01 g/mol
Exact Mass557.16
IUPAC Name(7S)-7-[[2-chloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-7-(3-fluorophenyl)-2-methyl-8,9-dihydro-6H-pyrido[1,2-a]indole-10-carboxylic acid
SMILESCc1ccc2c(c1)c(C(=O)O)c1n2C[C@@](NC(=O)c2ccc(-n3cnc(C)n3)cc2Cl)(c2cccc(F)c2)CC1
InChIInChI=1S/C30H25ClFN5O3/c1-17-6-9-25-23(12-17)27(29(39)40)26-10-11-30(15-36(25)26,19-4-3-5-20(32)13-19)34-28(38)22-8-7-21(14-24(22)31)37-16-33-18(2)35-37/h3-9,12-14,16H,10-11,15H2,1-2H3,(H,34,38)(H,39,40)/t30-/m1/s1
InChIKeyILBIFWXZSVQNRB-SSEXGKCCSA-N
XLogP5.60
TPSA102.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.01
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

(7S)-7-[[2-chloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indole-10-carboxylic acid
CID 122194033
(E)-3-[(7S)-7-[[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-10-yl]prop-2-enoic acid
CID 122193898
(7S)-7-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indole-10-carboxylic acid
CID 122194036
3-[(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]propanoic acid
CID 122193797
(7S)-7-[[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indole-10-carboxamide
CID 122193895
2-[(7S)-7-[[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-10-yl]acetic acid
CID 122193897
(7S)-7-[[2-chloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indole-10-carboxamide
CID 122194032
US10351558, Example 188
CID 122473157
US10030027, Example 254A
CID 129242903
US10030027, Example 219A
CID 129243064
US10030027, Example 169B
CID 129243322
3-[(3R)-3-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-3,7-dimethyl-2,4-dihydro-1H-carbazol-9-yl]propanoic acid
CID 122193796

Frequently Asked Questions

What is the IUPAC name of (7S)-7-[[2-chloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-7-(3-fluorophenyl)-2-methyl-8,9-dihydro-6H-pyrido[1,2-a]indole-10-carboxylic acid?
The IUPAC name of (7S)-7-[[2-chloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-7-(3-fluorophenyl)-2-methyl-8,9-dihydro-6H-pyrido[1,2-a]indole-10-carboxylic acid (CID 122473159) is (7S)-7-[[2-chloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-7-(3-fluorophenyl)-2-methyl-8,9-dihydro-6H-pyrido[1,2-a]indole-10-carboxylic acid.
What is the SMILES notation for (7S)-7-[[2-chloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-7-(3-fluorophenyl)-2-methyl-8,9-dihydro-6H-pyrido[1,2-a]indole-10-carboxylic acid?
The canonical SMILES for (7S)-7-[[2-chloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-7-(3-fluorophenyl)-2-methyl-8,9-dihydro-6H-pyrido[1,2-a]indole-10-carboxylic acid is Cc1ccc2c(c1)c(C(=O)O)c1n2C[C@@](NC(=O)c2ccc(-n3cnc(C)n3)cc2Cl)(c2cccc(F)c2)CC1.
What is the InChIKey of (7S)-7-[[2-chloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-7-(3-fluorophenyl)-2-methyl-8,9-dihydro-6H-pyrido[1,2-a]indole-10-carboxylic acid?
The InChIKey is ILBIFWXZSVQNRB-SSEXGKCCSA-N. The full InChI is InChI=1S/C30H25ClFN5O3/c1-17-6-9-25-23(12-17)27(29(39)40)26-10-11-30(15-36(25)26,19-4-3-5-20(32)13-19)34-28(38)22-8-7-21(14-24(22)31)37-16-33-18(2)35-37/h3-9,12-14,16H,10-11,15H2,1-2H3,(H,34,38)(H,39,40)/t30-/m1/s1.
What are the key properties of (7S)-7-[[2-chloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-7-(3-fluorophenyl)-2-methyl-8,9-dihydro-6H-pyrido[1,2-a]indole-10-carboxylic acid?
(7S)-7-[[2-chloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-7-(3-fluorophenyl)-2-methyl-8,9-dihydro-6H-pyrido[1,2-a]indole-10-carboxylic acid has a molecular weight of 558.01 g/mol, XLogP of 5.60, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-[[2-chloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-7-(3-fluorophenyl)-2-methyl-8,9-dihydro-6H-pyrido[1,2-a]indole-10-carboxylic acid is sourced from PubChem (CID 122473159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).