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

C16H19N3O2 — CID 114765255

IUPAC1-(4-cyano-6-methyl-2-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCc1cc(C#N)cc(N2C(C(=O)O)CC3CCCCC32)n1
InChIInChI=1S/C16H19N3O2/c1-10-6-11(9-17)7-15(18-10)19-13-5-3-2-4-12(13)8-14(19)16(20)21/h6-7,12-14H,2-5,8H2,1H3,(H,20,21)
InChIKeyQUEKRUXYILMCBU-UHFFFAOYSA-N
MW285.35 g/mol
LogP2.48
Rot. Bonds2

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

1-(4-cyano-6-methyl-2-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 114765255) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is 1-(4-cyano-6-methyl-2-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-(4-cyano-6-methyl-2-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID114765255
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name1-(4-cyano-6-methyl-2-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCc1cc(C#N)cc(N2C(C(=O)O)CC3CCCCC32)n1
InChIInChI=1S/C16H19N3O2/c1-10-6-11(9-17)7-15(18-10)19-13-5-3-2-4-12(13)8-14(19)16(20)21/h6-7,12-14H,2-5,8H2,1H3,(H,20,21)
InChIKeyQUEKRUXYILMCBU-UHFFFAOYSA-N
XLogP2.48
TPSA77.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-cyano-6-methyl-2-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of 1-(4-cyano-6-methyl-2-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 114765255) is 1-(4-cyano-6-methyl-2-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for 1-(4-cyano-6-methyl-2-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for 1-(4-cyano-6-methyl-2-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is Cc1cc(C#N)cc(N2C(C(=O)O)CC3CCCCC32)n1.
What is the InChIKey of 1-(4-cyano-6-methyl-2-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is QUEKRUXYILMCBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-10-6-11(9-17)7-15(18-10)19-13-5-3-2-4-12(13)8-14(19)16(20)21/h6-7,12-14H,2-5,8H2,1H3,(H,20,21).
What are the key properties of 1-(4-cyano-6-methyl-2-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
1-(4-cyano-6-methyl-2-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 285.35 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyano-6-methyl-2-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 114765255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).