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

C15H26N2O3 — CID 61184043

IUPAC1-(3-methylbutylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCC(C)CCNC(=O)N1C(C(=O)O)CC2CCCCC21
InChIInChI=1S/C15H26N2O3/c1-10(2)7-8-16-15(20)17-12-6-4-3-5-11(12)9-13(17)14(18)19/h10-13H,3-9H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyXJUOSEMIANUWFC-UHFFFAOYSA-N
MW282.38 g/mol
LogP2.46
Rot. Bonds4

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

1-(3-methylbutylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 61184043) has the molecular formula C15H26N2O3 and a molecular weight of 282.38 g/mol. Its IUPAC name is 1-(3-methylbutylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-(3-methylbutylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID61184043
Molecular FormulaC15H26N2O3
Molecular Weight282.38 g/mol
Exact Mass282.19
IUPAC Name1-(3-methylbutylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCC(C)CCNC(=O)N1C(C(=O)O)CC2CCCCC21
InChIInChI=1S/C15H26N2O3/c1-10(2)7-8-16-15(20)17-12-6-4-3-5-11(12)9-13(17)14(18)19/h10-13H,3-9H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyXJUOSEMIANUWFC-UHFFFAOYSA-N
XLogP2.46
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-methylbutylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 66471109
1-(2-methylpropylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 61186463
1-(methylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 61186665
1-[(2-methylcyclopropyl)methylcarbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 103995933
1-(2,2-dimethylbutylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 103463179
(2S,3aR,7aS)-1-[(2S)-2-[[(1S)-1-carboxy-4-methylpentyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 58153785
1-(3-methylbutyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66469501
1-[(2-methylcyclopropyl)carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 62410736
(2S,3aS,7aR)-1-(cyclohexylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124710440
(2S)-1-[(2S)-2-aminopropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 13146116
1-(cyclohexylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 86775904
(2S,3aR,7aR)-1-[2-(2-methylpropylsulfonyl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 129467252

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbutylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of 1-(3-methylbutylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 61184043) is 1-(3-methylbutylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for 1-(3-methylbutylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for 1-(3-methylbutylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is CC(C)CCNC(=O)N1C(C(=O)O)CC2CCCCC21.
What is the InChIKey of 1-(3-methylbutylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is XJUOSEMIANUWFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O3/c1-10(2)7-8-16-15(20)17-12-6-4-3-5-11(12)9-13(17)14(18)19/h10-13H,3-9H2,1-2H3,(H,16,20)(H,18,19).
What are the key properties of 1-(3-methylbutylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
1-(3-methylbutylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 282.38 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 61184043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).