(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

C19H21ClN4O3 — CID 124696154

IUPAC(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
SMILESCc1nc(C(=O)N2[C@H](C(=O)O)C[C@H]3CCCC[C@@H]32)nn1-c1ccccc1Cl
InChIInChI=1S/C19H21ClN4O3/c1-11-21-17(22-24(11)15-9-5-3-7-13(15)20)18(25)23-14-8-4-2-6-12(14)10-16(23)19(26)27/h3,5,7,9,12,14,16H,2,4,6,8,10H2,1H3,(H,26,27)/t12-,14+,16+/m1/s1
InChIKeyKPFOCWWRYPNRNH-INWMFGNUSA-N
MW388.86 g/mol
LogP3.09
Rot. Bonds3

About (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

(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 (PubChem CID 124696154) has the molecular formula C19H21ClN4O3 and a molecular weight of 388.86 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID124696154
Molecular FormulaC19H21ClN4O3
Molecular Weight388.86 g/mol
Exact Mass388.13
IUPAC Name(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
SMILESCc1nc(C(=O)N2[C@H](C(=O)O)C[C@H]3CCCC[C@@H]32)nn1-c1ccccc1Cl
InChIInChI=1S/C19H21ClN4O3/c1-11-21-17(22-24(11)15-9-5-3-7-13(15)20)18(25)23-14-8-4-2-6-12(14)10-16(23)19(26)27/h3,5,7,9,12,14,16H,2,4,6,8,10H2,1H3,(H,26,27)/t12-,14+,16+/m1/s1
InChIKeyKPFOCWWRYPNRNH-INWMFGNUSA-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,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 with MolForge

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Related Compounds

(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
(3R)-2-[1-(2-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 124696144
(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-(2-methylquinoline-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119136919
1-(6-methylpyridine-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 16791558
(2S,3aR,7aR)-1-(isoquinoline-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125148944
1-(1,5-dimethylpyrazole-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119169319
(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
(2R,3aS,7aR)-1-(3-chlorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 51703815
1-(3-hydroxypyridine-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 60924383
1-[1-(2-chlorophenyl)-5-methylpyrazole-3-carbonyl]piperidine-2-carboxylic acid
CID 120514979

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1nc(C(=O)N2[C@H](C(=O)O)C[C@H]3CCCC[C@@H]32)nn1-c1ccccc1Cl.
What is the InChIKey of (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?
The InChIKey is KPFOCWWRYPNRNH-INWMFGNUSA-N. The full InChI is InChI=1S/C19H21ClN4O3/c1-11-21-17(22-24(11)15-9-5-3-7-13(15)20)18(25)23-14-8-4-2-6-12(14)10-16(23)19(26)27/h3,5,7,9,12,14,16H,2,4,6,8,10H2,1H3,(H,26,27)/t12-,14+,16+/m1/s1.
What are the key properties of (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?
(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 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,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 is sourced from PubChem (CID 124696154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).