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

C16H20N2O3 — CID 16791558

IUPAC1-(6-methylpyridine-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCc1cccc(C(=O)N2C(C(=O)O)CC3CCCCC32)n1
InChIInChI=1S/C16H20N2O3/c1-10-5-4-7-12(17-10)15(19)18-13-8-3-2-6-11(13)9-14(18)16(20)21/h4-5,7,11,13-14H,2-3,6,8-9H2,1H3,(H,20,21)
InChIKeyAMJTVONQMBZGEM-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.25
Rot. Bonds2

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

1-(6-methylpyridine-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 16791558) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 1-(6-methylpyridine-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-(6-methylpyridine-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID16791558
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name1-(6-methylpyridine-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCc1cccc(C(=O)N2C(C(=O)O)CC3CCCCC32)n1
InChIInChI=1S/C16H20N2O3/c1-10-5-4-7-12(17-10)15(19)18-13-8-3-2-6-11(13)9-14(18)16(20)21/h4-5,7,11,13-14H,2-3,6,8-9H2,1H3,(H,20,21)
InChIKeyAMJTVONQMBZGEM-UHFFFAOYSA-N
XLogP2.25
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 ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(6-methylpyridine-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of 1-(6-methylpyridine-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 16791558) is 1-(6-methylpyridine-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for 1-(6-methylpyridine-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for 1-(6-methylpyridine-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is Cc1cccc(C(=O)N2C(C(=O)O)CC3CCCCC32)n1.
What is the InChIKey of 1-(6-methylpyridine-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is AMJTVONQMBZGEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-10-5-4-7-12(17-10)15(19)18-13-8-3-2-6-11(13)9-14(18)16(20)21/h4-5,7,11,13-14H,2-3,6,8-9H2,1H3,(H,20,21).
What are the key properties of 1-(6-methylpyridine-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
1-(6-methylpyridine-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 288.35 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methylpyridine-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 16791558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).