1-[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C19H22N4O3 — CID 119169501

IUPAC1-[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCc1cc(-n2cncn2)ccc1C(=O)N1C(C(=O)O)CC2CCCCC21
InChIInChI=1S/C19H22N4O3/c1-12-8-14(22-11-20-10-21-22)6-7-15(12)18(24)23-16-5-3-2-4-13(16)9-17(23)19(25)26/h6-8,10-11,13,16-17H,2-5,9H2,1H3,(H,25,26)
InChIKeyVFPGLHKTRJWAAF-UHFFFAOYSA-N
MW354.41 g/mol
LogP2.43
Rot. Bonds3

About 1-[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

1-[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 119169501) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is 1-[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID119169501
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC Name1-[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCc1cc(-n2cncn2)ccc1C(=O)N1C(C(=O)O)CC2CCCCC21
InChIInChI=1S/C19H22N4O3/c1-12-8-14(22-11-20-10-21-22)6-7-15(12)18(24)23-16-5-3-2-4-13(16)9-17(23)19(25)26/h6-8,10-11,13,16-17H,2-5,9H2,1H3,(H,25,26)
InChIKeyVFPGLHKTRJWAAF-UHFFFAOYSA-N
XLogP2.43
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,4-dimethylbenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 16778200
(3R)-1-[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]piperidine-3-carboxylic acid
CID 124576815
2-[1-[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]piperidin-4-yl]acetic acid
CID 119178892
1-(2-fluoro-4-methylbenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119169139
[2-(aminomethyl)piperidin-1-yl]-[2-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone;hydrochloride
CID 119469855
[3-(hydroxymethyl)azetidin-1-yl]-[2-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 154736073
1-(1,5-dimethylpyrazole-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 43209912
(2S,3aR,7aS)-1-(4-methylthiophene-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 98886910
(3aS,6aR)-2-[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682086
(2S,3aR,7aS)-1-(2-methylfuran-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 98750400
(2S,3aS,7aS)-1-(2,3,4-trifluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124701054
1-(2-methylquinoline-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119136919

Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of 1-[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 119169501) is 1-[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for 1-[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for 1-[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is Cc1cc(-n2cncn2)ccc1C(=O)N1C(C(=O)O)CC2CCCCC21.
What is the InChIKey of 1-[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is VFPGLHKTRJWAAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3/c1-12-8-14(22-11-20-10-21-22)6-7-15(12)18(24)23-16-5-3-2-4-13(16)9-17(23)19(25)26/h6-8,10-11,13,16-17H,2-5,9H2,1H3,(H,25,26).
What are the key properties of 1-[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
1-[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 354.41 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 119169501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).