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

C15H21N3O3 — CID 66318547

IUPAC1-(6-ethoxypyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCCOc1cc(N2C(C(=O)O)CC3CCCCC32)ncn1
InChIInChI=1S/C15H21N3O3/c1-2-21-14-8-13(16-9-17-14)18-11-6-4-3-5-10(11)7-12(18)15(19)20/h8-12H,2-7H2,1H3,(H,19,20)
InChIKeyKZRCVZZOEYZXCL-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.10
Rot. Bonds4

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

1-(6-ethoxypyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 66318547) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is 1-(6-ethoxypyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-(6-ethoxypyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID66318547
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name1-(6-ethoxypyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCCOc1cc(N2C(C(=O)O)CC3CCCCC32)ncn1
InChIInChI=1S/C15H21N3O3/c1-2-21-14-8-13(16-9-17-14)18-11-6-4-3-5-10(11)7-12(18)15(19)20/h8-12H,2-7H2,1H3,(H,19,20)
InChIKeyKZRCVZZOEYZXCL-UHFFFAOYSA-N
XLogP2.10
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(6-ethoxypyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of 1-(6-ethoxypyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 66318547) is 1-(6-ethoxypyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for 1-(6-ethoxypyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for 1-(6-ethoxypyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is CCOc1cc(N2C(C(=O)O)CC3CCCCC32)ncn1.
What is the InChIKey of 1-(6-ethoxypyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is KZRCVZZOEYZXCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-2-21-14-8-13(16-9-17-14)18-11-6-4-3-5-10(11)7-12(18)15(19)20/h8-12H,2-7H2,1H3,(H,19,20).
What are the key properties of 1-(6-ethoxypyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
1-(6-ethoxypyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 291.35 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-ethoxypyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 66318547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).