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

C28H23ClN6O3 — CID 122194034

IUPAC(7S)-7-[[3-chloro-5-(1,2,4-triazol-4-yl)pyridine-2-carbonyl]amino]-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indole-10-carboxylic acid
SMILESCc1ccc2c(c1)c(C(=O)O)c1n2C[C@@](NC(=O)c2ncc(-n3cnnc3)cc2Cl)(c2ccccc2)CC1
InChIInChI=1S/C28H23ClN6O3/c1-17-7-8-22-20(11-17)24(27(37)38)23-9-10-28(14-35(22)23,18-5-3-2-4-6-18)33-26(36)25-21(29)12-19(13-30-25)34-15-31-32-16-34/h2-8,11-13,15-16H,9-10,14H2,1H3,(H,33,36)(H,37,38)/t28-/m1/s1
InChIKeyRKWXPIYERBUCFH-MUUNZHRXSA-N
MW526.98 g/mol
LogP4.55
Rot. Bonds5

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

(7S)-7-[[3-chloro-5-(1,2,4-triazol-4-yl)pyridine-2-carbonyl]amino]-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indole-10-carboxylic acid (PubChem CID 122194034) has the molecular formula C28H23ClN6O3 and a molecular weight of 526.98 g/mol. Its IUPAC name is (7S)-7-[[3-chloro-5-(1,2,4-triazol-4-yl)pyridine-2-carbonyl]amino]-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indole-10-carboxylic acid.

Molecular Properties

Compound Name(7S)-7-[[3-chloro-5-(1,2,4-triazol-4-yl)pyridine-2-carbonyl]amino]-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indole-10-carboxylic acid
PubChem CID122194034
Molecular FormulaC28H23ClN6O3
Molecular Weight526.98 g/mol
Exact Mass526.15
IUPAC Name(7S)-7-[[3-chloro-5-(1,2,4-triazol-4-yl)pyridine-2-carbonyl]amino]-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indole-10-carboxylic acid
SMILESCc1ccc2c(c1)c(C(=O)O)c1n2C[C@@](NC(=O)c2ncc(-n3cnnc3)cc2Cl)(c2ccccc2)CC1
InChIInChI=1S/C28H23ClN6O3/c1-17-7-8-22-20(11-17)24(27(37)38)23-9-10-28(14-35(22)23,18-5-3-2-4-6-18)33-26(36)25-21(29)12-19(13-30-25)34-15-31-32-16-34/h2-8,11-13,15-16H,9-10,14H2,1H3,(H,33,36)(H,37,38)/t28-/m1/s1
InChIKeyRKWXPIYERBUCFH-MUUNZHRXSA-N
XLogP4.55
TPSA114.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.98
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (7S)-7-[[3-chloro-5-(1,2,4-triazol-4-yl)pyridine-2-carbonyl]amino]-2-methyl-7-phenyl-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
(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
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
US10351558, Example 171
CID 122473159
2,6-dichloro-N-[(7S)-2-methyl-7-phenyl-10-(2,2,2-trifluoro-1-hydroxyethyl)-8,9-dihydro-6H-pyrido[1,2-a]indol-7-yl]-4-(1,2,4-triazol-4-yl)benzamide
CID 122194031
(7S)-7-[[2,6-dichloro-4-(tetrazol-1-yl)benzoyl]amino]-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indole-10-carboxylic acid
CID 122194035
US10351558, Example 193
CID 122473223
US10351558, Example 194
CID 122473227
US10351558, Example 170
CID 122503746
4-[2-[[4-[(7-Chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-5-cyclopropylindol-1-yl]benzoic acid
CID 139487713
US10351558, Example 160
CID 122472953
US10351558, Example 128
CID 122473217

Frequently Asked Questions

What is the IUPAC name of (7S)-7-[[3-chloro-5-(1,2,4-triazol-4-yl)pyridine-2-carbonyl]amino]-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indole-10-carboxylic acid?
The IUPAC name of (7S)-7-[[3-chloro-5-(1,2,4-triazol-4-yl)pyridine-2-carbonyl]amino]-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indole-10-carboxylic acid (CID 122194034) is (7S)-7-[[3-chloro-5-(1,2,4-triazol-4-yl)pyridine-2-carbonyl]amino]-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indole-10-carboxylic acid.
What is the SMILES notation for (7S)-7-[[3-chloro-5-(1,2,4-triazol-4-yl)pyridine-2-carbonyl]amino]-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indole-10-carboxylic acid?
The canonical SMILES for (7S)-7-[[3-chloro-5-(1,2,4-triazol-4-yl)pyridine-2-carbonyl]amino]-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indole-10-carboxylic acid is Cc1ccc2c(c1)c(C(=O)O)c1n2C[C@@](NC(=O)c2ncc(-n3cnnc3)cc2Cl)(c2ccccc2)CC1.
What is the InChIKey of (7S)-7-[[3-chloro-5-(1,2,4-triazol-4-yl)pyridine-2-carbonyl]amino]-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indole-10-carboxylic acid?
The InChIKey is RKWXPIYERBUCFH-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H23ClN6O3/c1-17-7-8-22-20(11-17)24(27(37)38)23-9-10-28(14-35(22)23,18-5-3-2-4-6-18)33-26(36)25-21(29)12-19(13-30-25)34-15-31-32-16-34/h2-8,11-13,15-16H,9-10,14H2,1H3,(H,33,36)(H,37,38)/t28-/m1/s1.
What are the key properties of (7S)-7-[[3-chloro-5-(1,2,4-triazol-4-yl)pyridine-2-carbonyl]amino]-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indole-10-carboxylic acid?
(7S)-7-[[3-chloro-5-(1,2,4-triazol-4-yl)pyridine-2-carbonyl]amino]-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indole-10-carboxylic acid has a molecular weight of 526.98 g/mol, XLogP of 4.55, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-[[3-chloro-5-(1,2,4-triazol-4-yl)pyridine-2-carbonyl]amino]-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indole-10-carboxylic acid is sourced from PubChem (CID 122194034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).