(7S)-7-[[2-chloro-4-(1-methyl-5-oxo-1,2,4-triazol-4-yl)benzoyl]amino]-7-(3-fluorophenyl)-2-methyl-8,9-dihydro-6H-pyrido[1,2-a]indole-10-carboxylic acid

C30H25ClFN5O4 — CID 122473157

IUPAC(7S)-7-[[2-chloro-4-(1-methyl-5-oxo-1,2,4-triazol-4-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(-n3cnn(C)c3=O)cc2Cl)(c2cccc(F)c2)CC1
InChIInChI=1S/C30H25ClFN5O4/c1-17-6-9-24-22(12-17)26(28(39)40)25-10-11-30(15-36(24)25,18-4-3-5-19(32)13-18)34-27(38)21-8-7-20(14-23(21)31)37-16-33-35(2)29(37)41/h3-9,12-14,16H,10-11,15H2,1-2H3,(H,34,38)(H,39,40)/t30-/m1/s1
InChIKeySAESYZHKPVFMFU-SSEXGKCCSA-N
MW574.01 g/mol
LogP4.60
Rot. Bonds5

About (7S)-7-[[2-chloro-4-(1-methyl-5-oxo-1,2,4-triazol-4-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-(1-methyl-5-oxo-1,2,4-triazol-4-yl)benzoyl]amino]-7-(3-fluorophenyl)-2-methyl-8,9-dihydro-6H-pyrido[1,2-a]indole-10-carboxylic acid (PubChem CID 122473157) has the molecular formula C30H25ClFN5O4 and a molecular weight of 574.01 g/mol. Its IUPAC name is (7S)-7-[[2-chloro-4-(1-methyl-5-oxo-1,2,4-triazol-4-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-(1-methyl-5-oxo-1,2,4-triazol-4-yl)benzoyl]amino]-7-(3-fluorophenyl)-2-methyl-8,9-dihydro-6H-pyrido[1,2-a]indole-10-carboxylic acid
PubChem CID122473157
Molecular FormulaC30H25ClFN5O4
Molecular Weight574.01 g/mol
Exact Mass573.16
IUPAC Name(7S)-7-[[2-chloro-4-(1-methyl-5-oxo-1,2,4-triazol-4-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(-n3cnn(C)c3=O)cc2Cl)(c2cccc(F)c2)CC1
InChIInChI=1S/C30H25ClFN5O4/c1-17-6-9-24-22(12-17)26(28(39)40)25-10-11-30(15-36(24)25,18-4-3-5-19(32)13-18)34-27(38)21-8-7-20(14-23(21)31)37-16-33-35(2)29(37)41/h3-9,12-14,16H,10-11,15H2,1-2H3,(H,34,38)(H,39,40)/t30-/m1/s1
InChIKeySAESYZHKPVFMFU-SSEXGKCCSA-N
XLogP4.60
TPSA111.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.01
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (7S)-7-[[2-chloro-4-(1-methyl-5-oxo-1,2,4-triazol-4-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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Frequently Asked Questions

What is the IUPAC name of (7S)-7-[[2-chloro-4-(1-methyl-5-oxo-1,2,4-triazol-4-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-(1-methyl-5-oxo-1,2,4-triazol-4-yl)benzoyl]amino]-7-(3-fluorophenyl)-2-methyl-8,9-dihydro-6H-pyrido[1,2-a]indole-10-carboxylic acid (CID 122473157) is (7S)-7-[[2-chloro-4-(1-methyl-5-oxo-1,2,4-triazol-4-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-(1-methyl-5-oxo-1,2,4-triazol-4-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-(1-methyl-5-oxo-1,2,4-triazol-4-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(-n3cnn(C)c3=O)cc2Cl)(c2cccc(F)c2)CC1.
What is the InChIKey of (7S)-7-[[2-chloro-4-(1-methyl-5-oxo-1,2,4-triazol-4-yl)benzoyl]amino]-7-(3-fluorophenyl)-2-methyl-8,9-dihydro-6H-pyrido[1,2-a]indole-10-carboxylic acid?
The InChIKey is SAESYZHKPVFMFU-SSEXGKCCSA-N. The full InChI is InChI=1S/C30H25ClFN5O4/c1-17-6-9-24-22(12-17)26(28(39)40)25-10-11-30(15-36(24)25,18-4-3-5-19(32)13-18)34-27(38)21-8-7-20(14-23(21)31)37-16-33-35(2)29(37)41/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-(1-methyl-5-oxo-1,2,4-triazol-4-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-(1-methyl-5-oxo-1,2,4-triazol-4-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 574.01 g/mol, XLogP of 4.60, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-[[2-chloro-4-(1-methyl-5-oxo-1,2,4-triazol-4-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 122473157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).