3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)benzoic acid

C16H20N2O3 — CID 61157479

IUPAC3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)benzoic acid
SMILESO=C(O)c1cccc(NC(=O)C2CC3CCCCC3N2)c1
InChIInChI=1S/C16H20N2O3/c19-15(14-9-10-4-1-2-7-13(10)18-14)17-12-6-3-5-11(8-12)16(20)21/h3,5-6,8,10,13-14,18H,1-2,4,7,9H2,(H,17,19)(H,20,21)
InChIKeyWJHIBUXNLAZFSQ-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.24
Rot. Bonds3

About 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)benzoic acid

3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)benzoic acid (PubChem CID 61157479) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)benzoic acid.

Molecular Properties

Compound Name3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)benzoic acid
PubChem CID61157479
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)benzoic acid
SMILESO=C(O)c1cccc(NC(=O)C2CC3CCCCC3N2)c1
InChIInChI=1S/C16H20N2O3/c19-15(14-9-10-4-1-2-7-13(10)18-14)17-12-6-3-5-11(8-12)16(20)21/h3,5-6,8,10,13-14,18H,1-2,4,7,9H2,(H,17,19)(H,20,21)
InChIKeyWJHIBUXNLAZFSQ-UHFFFAOYSA-N
XLogP2.24
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-methylphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 24699251
N-[3-[(2-amino-2-oxoethyl)carbamoyl]phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119284421
N-[3-(phenylsulfamoyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119283949
N-[4-(phenylcarbamoylamino)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119277181
N-[4-(phenylcarbamoyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119307798
N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119863667
N-[3-(tert-butylsulfamoyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119270871
N-[3-(3-ethoxypropylcarbamoyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119286246
N-(3,4-dichlorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 43103078
N-[3-(dimethylsulfamoyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119262810
3-[[(2R)-piperidine-2-carbonyl]amino]benzoic acid
CID 104913517
N-[3-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119284193

Frequently Asked Questions

What is the IUPAC name of 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)benzoic acid?
The IUPAC name of 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)benzoic acid (CID 61157479) is 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)benzoic acid.
What is the SMILES notation for 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)benzoic acid?
The canonical SMILES for 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)benzoic acid is O=C(O)c1cccc(NC(=O)C2CC3CCCCC3N2)c1.
What is the InChIKey of 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)benzoic acid?
The InChIKey is WJHIBUXNLAZFSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c19-15(14-9-10-4-1-2-7-13(10)18-14)17-12-6-3-5-11(8-12)16(20)21/h3,5-6,8,10,13-14,18H,1-2,4,7,9H2,(H,17,19)(H,20,21).
What are the key properties of 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)benzoic acid?
3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)benzoic acid has a molecular weight of 288.35 g/mol, XLogP of 2.24, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)benzoic acid is sourced from PubChem (CID 61157479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).