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

C15H24N2O3 — CID 103995933

IUPAC1-[(2-methylcyclopropyl)methylcarbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCC1CC1CNC(=O)N1C(C(=O)O)CC2CCCCC21
InChIInChI=1S/C15H24N2O3/c1-9-6-11(9)8-16-15(20)17-12-5-3-2-4-10(12)7-13(17)14(18)19/h9-13H,2-8H2,1H3,(H,16,20)(H,18,19)
InChIKeyMBUNDIBFISHYAL-UHFFFAOYSA-N
MW280.37 g/mol
LogP2.07
Rot. Bonds3

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

1-[(2-methylcyclopropyl)methylcarbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 103995933) has the molecular formula C15H24N2O3 and a molecular weight of 280.37 g/mol. Its IUPAC name is 1-[(2-methylcyclopropyl)methylcarbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2-methylcyclopropyl)methylcarbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID103995933
Molecular FormulaC15H24N2O3
Molecular Weight280.37 g/mol
Exact Mass280.18
IUPAC Name1-[(2-methylcyclopropyl)methylcarbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCC1CC1CNC(=O)N1C(C(=O)O)CC2CCCCC21
InChIInChI=1S/C15H24N2O3/c1-9-6-11(9)8-16-15(20)17-12-5-3-2-4-10(12)7-13(17)14(18)19/h9-13H,2-8H2,1H3,(H,16,20)(H,18,19)
InChIKeyMBUNDIBFISHYAL-UHFFFAOYSA-N
XLogP2.07
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-methylpropylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 61186463
1-[(2-methylcyclopropyl)carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 62410736
1-(methylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 61186665
1-(3-methylbutylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 61184043
1-(2,2-dimethylbutylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 103463179
(2S,3aS,7aR)-1-(cyclohexylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124710440
1-(cyclohexylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 86775904
1-(2,2-dimethylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 16771274
(2S,3aS,7aS)-1-oxalo-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124734197
1-(3,3-dimethylbutanoyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid
CID 71165580
(2S,3aR,7aR)-1-(3,3,3-trifluoropropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124833727
(2S,3aR,7aS)-1-(2-ethoxyacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124671670

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylcyclopropyl)methylcarbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of 1-[(2-methylcyclopropyl)methylcarbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 103995933) is 1-[(2-methylcyclopropyl)methylcarbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for 1-[(2-methylcyclopropyl)methylcarbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for 1-[(2-methylcyclopropyl)methylcarbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is CC1CC1CNC(=O)N1C(C(=O)O)CC2CCCCC21.
What is the InChIKey of 1-[(2-methylcyclopropyl)methylcarbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is MBUNDIBFISHYAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O3/c1-9-6-11(9)8-16-15(20)17-12-5-3-2-4-10(12)7-13(17)14(18)19/h9-13H,2-8H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 1-[(2-methylcyclopropyl)methylcarbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
1-[(2-methylcyclopropyl)methylcarbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 280.37 g/mol, XLogP of 2.07, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylcyclopropyl)methylcarbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 103995933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).