1-(2-cyano-4-methylphenyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C17H20N2O2 — CID 107926579

IUPAC1-(2-cyano-4-methylphenyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCc1ccc(N2C(C(=O)O)CC3CCCCC32)c(C#N)c1
InChIInChI=1S/C17H20N2O2/c1-11-6-7-15(13(8-11)10-18)19-14-5-3-2-4-12(14)9-16(19)17(20)21/h6-8,12,14,16H,2-5,9H2,1H3,(H,20,21)
InChIKeyZCFQDUVXZIZIGA-UHFFFAOYSA-N
MW284.36 g/mol
LogP3.09
Rot. Bonds2

About 1-(2-cyano-4-methylphenyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

1-(2-cyano-4-methylphenyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 107926579) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is 1-(2-cyano-4-methylphenyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-(2-cyano-4-methylphenyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID107926579
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Name1-(2-cyano-4-methylphenyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCc1ccc(N2C(C(=O)O)CC3CCCCC32)c(C#N)c1
InChIInChI=1S/C17H20N2O2/c1-11-6-7-15(13(8-11)10-18)19-14-5-3-2-4-12(14)9-16(19)17(20)21/h6-8,12,14,16H,2-5,9H2,1H3,(H,20,21)
InChIKeyZCFQDUVXZIZIGA-UHFFFAOYSA-N
XLogP3.09
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(2-cyano-4-methylphenyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid with MolForge

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Related Compounds

1-(2-cyano-4-methylphenyl)piperidine-2-carboxylic acid
CID 107926576
1-(4-cyano-6-methyl-2-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 114765255
1-(3-bromo-2-cyanophenyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 114880026
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-methylbenzonitrile
CID 114016920
1-(2-cyano-4-methylphenyl)pyrrolidine-3-carboxylic acid
CID 107926648
1-(2,4-dimethylbenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 16778200
1-(2-cyano-4-methylphenyl)-4-methoxypyrrolidine-2-carboxylic acid
CID 107926584
1-(2-cyano-4-methylphenyl)piperidine-3-carboxamide
CID 107926802
(2S,3aS,7aS)-1-(5-cyano-6-methylpyridine-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 129467155
methyl 1-(2-cyano-4-methylphenyl)piperidine-2-carboxylate
CID 107927702
1-(2-carbamoylphenyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 43199905
1-(2-fluoro-4-methylbenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119169139

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyano-4-methylphenyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of 1-(2-cyano-4-methylphenyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 107926579) is 1-(2-cyano-4-methylphenyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for 1-(2-cyano-4-methylphenyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for 1-(2-cyano-4-methylphenyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is Cc1ccc(N2C(C(=O)O)CC3CCCCC32)c(C#N)c1.
What is the InChIKey of 1-(2-cyano-4-methylphenyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is ZCFQDUVXZIZIGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-11-6-7-15(13(8-11)10-18)19-14-5-3-2-4-12(14)9-16(19)17(20)21/h6-8,12,14,16H,2-5,9H2,1H3,(H,20,21).
What are the key properties of 1-(2-cyano-4-methylphenyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
1-(2-cyano-4-methylphenyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 284.36 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyano-4-methylphenyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 107926579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).