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

C16H20N2O3 — CID 43199905

IUPAC1-(2-carbamoylphenyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESNC(=O)c1ccccc1N1C(C(=O)O)CC2CCCCC21
InChIInChI=1S/C16H20N2O3/c17-15(19)11-6-2-4-8-13(11)18-12-7-3-1-5-10(12)9-14(18)16(20)21/h2,4,6,8,10,12,14H,1,3,5,7,9H2,(H2,17,19)(H,20,21)
InChIKeyFRXKKFFRPUSKIE-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.01
Rot. Bonds3

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

1-(2-carbamoylphenyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 43199905) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 1-(2-carbamoylphenyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-(2-carbamoylphenyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID43199905
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name1-(2-carbamoylphenyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESNC(=O)c1ccccc1N1C(C(=O)O)CC2CCCCC21
InChIInChI=1S/C16H20N2O3/c17-15(19)11-6-2-4-8-13(11)18-12-7-3-1-5-10(12)9-14(18)16(20)21/h2,4,6,8,10,12,14H,1,3,5,7,9H2,(H2,17,19)(H,20,21)
InChIKeyFRXKKFFRPUSKIE-UHFFFAOYSA-N
XLogP2.01
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-bromo-2-cyanophenyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 114880026
(2S,3aS,7aS)-1-pyrimidin-2-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 30121070
2-(2-carbamoylphenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102892432
1-(2-cyano-4-methylphenyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 107926579
1-(3-nitro-2-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 16793756
(2S,3aR,7aS)-1-[(4-carbamoylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125144128
(2S,3aS,7aS)-1-[(4-carbamoylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124697538
(2S,3aR,7aR)-1-(2,3-difluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125130258
(2R,3aR,7aR)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 11286855
1-cyclopentyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66470314
methyl (2S,3aS,7aS)-1-[2-(2-carbamoylanilino)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 52501599
1-[[(1R,2R)-2-phenylcyclopropyl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 122041078

Frequently Asked Questions

What is the IUPAC name of 1-(2-carbamoylphenyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of 1-(2-carbamoylphenyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 43199905) is 1-(2-carbamoylphenyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for 1-(2-carbamoylphenyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for 1-(2-carbamoylphenyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is NC(=O)c1ccccc1N1C(C(=O)O)CC2CCCCC21.
What is the InChIKey of 1-(2-carbamoylphenyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is FRXKKFFRPUSKIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c17-15(19)11-6-2-4-8-13(11)18-12-7-3-1-5-10(12)9-14(18)16(20)21/h2,4,6,8,10,12,14H,1,3,5,7,9H2,(H2,17,19)(H,20,21).
What are the key properties of 1-(2-carbamoylphenyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
1-(2-carbamoylphenyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 288.35 g/mol, XLogP of 2.01, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-carbamoylphenyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 43199905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).