1-(2-methylpyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C14H19N3O2 — CID 62784363

IUPAC1-(2-methylpyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCc1nccc(N2C(C(=O)O)CC3CCCCC32)n1
InChIInChI=1S/C14H19N3O2/c1-9-15-7-6-13(16-9)17-11-5-3-2-4-10(11)8-12(17)14(18)19/h6-7,10-12H,2-5,8H2,1H3,(H,18,19)
InChIKeyHIBSBDUXWKGWMH-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.01
Rot. Bonds2

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

1-(2-methylpyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 62784363) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is 1-(2-methylpyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-(2-methylpyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID62784363
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Name1-(2-methylpyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCc1nccc(N2C(C(=O)O)CC3CCCCC32)n1
InChIInChI=1S/C14H19N3O2/c1-9-15-7-6-13(16-9)17-11-5-3-2-4-10(11)8-12(17)14(18)19/h6-7,10-12H,2-5,8H2,1H3,(H,18,19)
InChIKeyHIBSBDUXWKGWMH-UHFFFAOYSA-N
XLogP2.01
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of 1-(2-methylpyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 62784363) is 1-(2-methylpyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for 1-(2-methylpyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for 1-(2-methylpyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is Cc1nccc(N2C(C(=O)O)CC3CCCCC32)n1.
What is the InChIKey of 1-(2-methylpyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is HIBSBDUXWKGWMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-9-15-7-6-13(16-9)17-11-5-3-2-4-10(11)8-12(17)14(18)19/h6-7,10-12H,2-5,8H2,1H3,(H,18,19).
What are the key properties of 1-(2-methylpyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
1-(2-methylpyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 261.32 g/mol, XLogP of 2.01, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 62784363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).