(2S,3aS,7aR)-1-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C19H21ClN4O3 — CID 125152565

IUPAC(2S,3aS,7aR)-1-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCc1nc(C(=O)N2[C@@H]3CCCC[C@H]3C[C@H]2C(=O)O)nn1-c1ccc(Cl)cc1
InChIInChI=1S/C19H21ClN4O3/c1-11-21-17(22-24(11)14-8-6-13(20)7-9-14)18(25)23-15-5-3-2-4-12(15)10-16(23)19(26)27/h6-9,12,15-16H,2-5,10H2,1H3,(H,26,27)/t12-,15+,16-/m0/s1
InChIKeyPHKFPNVUKDOLOS-MAZHCROVSA-N
MW388.86 g/mol
LogP3.09
Rot. Bonds3

About (2S,3aS,7aR)-1-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

(2S,3aS,7aR)-1-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 125152565) has the molecular formula C19H21ClN4O3 and a molecular weight of 388.86 g/mol. Its IUPAC name is (2S,3aS,7aR)-1-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3aS,7aR)-1-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID125152565
Molecular FormulaC19H21ClN4O3
Molecular Weight388.86 g/mol
Exact Mass388.13
IUPAC Name(2S,3aS,7aR)-1-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCc1nc(C(=O)N2[C@@H]3CCCC[C@H]3C[C@H]2C(=O)O)nn1-c1ccc(Cl)cc1
InChIInChI=1S/C19H21ClN4O3/c1-11-21-17(22-24(11)14-8-6-13(20)7-9-14)18(25)23-15-5-3-2-4-12(15)10-16(23)19(26)27/h6-9,12,15-16H,2-5,10H2,1H3,(H,26,27)/t12-,15+,16-/m0/s1
InChIKeyPHKFPNVUKDOLOS-MAZHCROVSA-N
XLogP3.09
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.86
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S,3aS,7aR)-1-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid with MolForge

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Related Compounds

(2S,3aR,7aS)-1-[1-(2-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124696154
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone
CID 9489639
(2S,3aS,7aS)-1-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124699025
1-[5-methyl-1-(4-methylphenyl)triazole-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119169413
1-[4-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]piperazin-1-yl]ethanone
CID 34839657
1-[4-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-1,4-diazepan-1-yl]ethanone
CID 78827255
1-(6-methylpyridine-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 16791558
[1-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]methanone
CID 9462600
(2S,3aS,7aS)-1-(2-methylpyrimidine-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125150994
1-(2-chloro-3-fluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119168942
[1-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]pyrrolidin-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 78866401
(2R,3aS,7aR)-1-(3-chlorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 51703815

Frequently Asked Questions

What is the IUPAC name of (2S,3aS,7aR)-1-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of (2S,3aS,7aR)-1-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 125152565) is (2S,3aS,7aR)-1-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for (2S,3aS,7aR)-1-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for (2S,3aS,7aR)-1-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is Cc1nc(C(=O)N2[C@@H]3CCCC[C@H]3C[C@H]2C(=O)O)nn1-c1ccc(Cl)cc1.
What is the InChIKey of (2S,3aS,7aR)-1-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is PHKFPNVUKDOLOS-MAZHCROVSA-N. The full InChI is InChI=1S/C19H21ClN4O3/c1-11-21-17(22-24(11)14-8-6-13(20)7-9-14)18(25)23-15-5-3-2-4-12(15)10-16(23)19(26)27/h6-9,12,15-16H,2-5,10H2,1H3,(H,26,27)/t12-,15+,16-/m0/s1.
What are the key properties of (2S,3aS,7aR)-1-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
(2S,3aS,7aR)-1-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 388.86 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,7aR)-1-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 125152565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).