4-(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)pyridine-2-carboxylic acid

C16H20N2O3 — CID 119185128

IUPAC4-(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)pyridine-2-carboxylic acid
SMILESCC1CC2CCCCC2N1C(=O)c1ccnc(C(=O)O)c1
InChIInChI=1S/C16H20N2O3/c1-10-8-11-4-2-3-5-14(11)18(10)15(19)12-6-7-17-13(9-12)16(20)21/h6-7,9-11,14H,2-5,8H2,1H3,(H,20,21)
InChIKeyQEEUJHYHQZVIRF-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.57
Rot. Bonds2

About 4-(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)pyridine-2-carboxylic acid

4-(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)pyridine-2-carboxylic acid (PubChem CID 119185128) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 4-(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)pyridine-2-carboxylic acid
PubChem CID119185128
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name4-(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)pyridine-2-carboxylic acid
SMILESCC1CC2CCCCC2N1C(=O)c1ccnc(C(=O)O)c1
InChIInChI=1S/C16H20N2O3/c1-10-8-11-4-2-3-5-14(11)18(10)15(19)12-6-7-17-13(9-12)16(20)21/h6-7,9-11,14H,2-5,8H2,1H3,(H,20,21)
InChIKeyQEEUJHYHQZVIRF-UHFFFAOYSA-N
XLogP2.57
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)pyridine-2-carboxylic acid?
The IUPAC name of 4-(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)pyridine-2-carboxylic acid (CID 119185128) is 4-(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)pyridine-2-carboxylic acid.
What is the SMILES notation for 4-(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)pyridine-2-carboxylic acid?
The canonical SMILES for 4-(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)pyridine-2-carboxylic acid is CC1CC2CCCCC2N1C(=O)c1ccnc(C(=O)O)c1.
What is the InChIKey of 4-(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)pyridine-2-carboxylic acid?
The InChIKey is QEEUJHYHQZVIRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-10-8-11-4-2-3-5-14(11)18(10)15(19)12-6-7-17-13(9-12)16(20)21/h6-7,9-11,14H,2-5,8H2,1H3,(H,20,21).
What are the key properties of 4-(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)pyridine-2-carboxylic acid?
4-(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)pyridine-2-carboxylic acid has a molecular weight of 288.35 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 119185128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).