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

C20H24N4O3 — CID 119169260

IUPAC1-[2-(5-methyl-1-phenyltriazol-4-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCc1c(CC(=O)N2C(C(=O)O)CC3CCCCC32)nnn1-c1ccccc1
InChIInChI=1S/C20H24N4O3/c1-13-16(21-22-24(13)15-8-3-2-4-9-15)12-19(25)23-17-10-6-5-7-14(17)11-18(23)20(26)27/h2-4,8-9,14,17-18H,5-7,10-12H2,1H3,(H,26,27)
InChIKeyYERXRWAYENZFGD-UHFFFAOYSA-N
MW368.44 g/mol
LogP2.36
Rot. Bonds4

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

1-[2-(5-methyl-1-phenyltriazol-4-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 119169260) has the molecular formula C20H24N4O3 and a molecular weight of 368.44 g/mol. Its IUPAC name is 1-[2-(5-methyl-1-phenyltriazol-4-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(5-methyl-1-phenyltriazol-4-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID119169260
Molecular FormulaC20H24N4O3
Molecular Weight368.44 g/mol
Exact Mass368.18
IUPAC Name1-[2-(5-methyl-1-phenyltriazol-4-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCc1c(CC(=O)N2C(C(=O)O)CC3CCCCC32)nnn1-c1ccccc1
InChIInChI=1S/C20H24N4O3/c1-13-16(21-22-24(13)15-8-3-2-4-9-15)12-19(25)23-17-10-6-5-7-14(17)11-18(23)20(26)27/h2-4,8-9,14,17-18H,5-7,10-12H2,1H3,(H,26,27)
InChIKeyYERXRWAYENZFGD-UHFFFAOYSA-N
XLogP2.36
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[2-(5-methyl-1-phenyltriazol-4-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid with MolForge

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Related Compounds

1-[2-(2-methylphenyl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119107507
1-[5-methyl-1-(4-methylphenyl)triazole-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119169413
cis-(1R,3S)-3-[[2-(5-methyl-1-phenyltriazol-4-yl)acetyl]amino]cyclopentane-1-carboxylic acid
CID 120678634
cis-(1S,3R)-3-[[2-(5-methyl-1-phenyltriazol-4-yl)acetyl]amino]cyclopentane-1-carboxylic acid
CID 120676507
(2S,4R)-4-fluoro-1-[2-(5-methyl-1-phenyltriazol-4-yl)acetyl]pyrrolidine-2-carboxamide
CID 120965538
(2S,3aR,7aS)-1-[(1-phenyltetrazol-5-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125144052
(2S,3aR,7aS)-1-[2-(benzotriazol-1-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125147819
1-[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-(5-methyl-1-phenyltriazol-4-yl)ethanone
CID 125135379
1-(2,4-dimethylpiperazin-1-yl)-2-(5-methyl-1-phenyltriazol-4-yl)ethanone
CID 71877360
1-[(2R)-2,4-dimethylpiperazin-1-yl]-2-(5-methyl-1-phenyltriazol-4-yl)ethanone
CID 97066772
1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-(5-methyl-1-phenyltriazol-4-yl)ethanone
CID 119540826
(2S,3aR,7aR)-1-[2-(1-methylpyrazol-4-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124829034

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-methyl-1-phenyltriazol-4-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of 1-[2-(5-methyl-1-phenyltriazol-4-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 119169260) is 1-[2-(5-methyl-1-phenyltriazol-4-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for 1-[2-(5-methyl-1-phenyltriazol-4-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for 1-[2-(5-methyl-1-phenyltriazol-4-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is Cc1c(CC(=O)N2C(C(=O)O)CC3CCCCC32)nnn1-c1ccccc1.
What is the InChIKey of 1-[2-(5-methyl-1-phenyltriazol-4-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is YERXRWAYENZFGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3/c1-13-16(21-22-24(13)15-8-3-2-4-9-15)12-19(25)23-17-10-6-5-7-14(17)11-18(23)20(26)27/h2-4,8-9,14,17-18H,5-7,10-12H2,1H3,(H,26,27).
What are the key properties of 1-[2-(5-methyl-1-phenyltriazol-4-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
1-[2-(5-methyl-1-phenyltriazol-4-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 368.44 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-methyl-1-phenyltriazol-4-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 119169260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).