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

C14H24N2O3 — CID 61186463

IUPAC1-(2-methylpropylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCC(C)CNC(=O)N1C(C(=O)O)CC2CCCCC21
InChIInChI=1S/C14H24N2O3/c1-9(2)8-15-14(19)16-11-6-4-3-5-10(11)7-12(16)13(17)18/h9-12H,3-8H2,1-2H3,(H,15,19)(H,17,18)
InChIKeyAZJZYFVKXJSCFN-UHFFFAOYSA-N
MW268.36 g/mol
LogP2.07
Rot. Bonds3

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

1-(2-methylpropylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 61186463) has the molecular formula C14H24N2O3 and a molecular weight of 268.36 g/mol. Its IUPAC name is 1-(2-methylpropylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-(2-methylpropylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID61186463
Molecular FormulaC14H24N2O3
Molecular Weight268.36 g/mol
Exact Mass268.18
IUPAC Name1-(2-methylpropylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCC(C)CNC(=O)N1C(C(=O)O)CC2CCCCC21
InChIInChI=1S/C14H24N2O3/c1-9(2)8-15-14(19)16-11-6-4-3-5-10(11)7-12(16)13(17)18/h9-12H,3-8H2,1-2H3,(H,15,19)(H,17,18)
InChIKeyAZJZYFVKXJSCFN-UHFFFAOYSA-N
XLogP2.07
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of 1-(2-methylpropylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 61186463) is 1-(2-methylpropylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for 1-(2-methylpropylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for 1-(2-methylpropylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is CC(C)CNC(=O)N1C(C(=O)O)CC2CCCCC21.
What is the InChIKey of 1-(2-methylpropylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is AZJZYFVKXJSCFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O3/c1-9(2)8-15-14(19)16-11-6-4-3-5-10(11)7-12(16)13(17)18/h9-12H,3-8H2,1-2H3,(H,15,19)(H,17,18).
What are the key properties of 1-(2-methylpropylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
1-(2-methylpropylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 268.36 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-methylpropylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 61186463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).