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

C11H18N2O3 — CID 61186665

IUPAC1-(methylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCNC(=O)N1C(C(=O)O)CC2CCCCC21
InChIInChI=1S/C11H18N2O3/c1-12-11(16)13-8-5-3-2-4-7(8)6-9(13)10(14)15/h7-9H,2-6H2,1H3,(H,12,16)(H,14,15)
InChIKeyDSPBTOWKHYZWST-UHFFFAOYSA-N
MW226.28 g/mol
LogP1.04
Rot. Bonds1

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

1-(methylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 61186665) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is 1-(methylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-(methylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID61186665
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Name1-(methylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCNC(=O)N1C(C(=O)O)CC2CCCCC21
InChIInChI=1S/C11H18N2O3/c1-12-11(16)13-8-5-3-2-4-7(8)6-9(13)10(14)15/h7-9H,2-6H2,1H3,(H,12,16)(H,14,15)
InChIKeyDSPBTOWKHYZWST-UHFFFAOYSA-N
XLogP1.04
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(methylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of 1-(methylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 61186665) is 1-(methylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for 1-(methylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for 1-(methylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is CNC(=O)N1C(C(=O)O)CC2CCCCC21.
What is the InChIKey of 1-(methylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is DSPBTOWKHYZWST-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-12-11(16)13-8-5-3-2-4-7(8)6-9(13)10(14)15/h7-9H,2-6H2,1H3,(H,12,16)(H,14,15).
What are the key properties of 1-(methylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
1-(methylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 226.28 g/mol, XLogP of 1.04, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 61186665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).