5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-aminobenzamide

C15H21N3O — CID 82751006

IUPAC5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-aminobenzamide
SMILESNC(=O)c1cc(N2CCC3CCCCC32)ccc1N
InChIInChI=1S/C15H21N3O/c16-13-6-5-11(9-12(13)15(17)19)18-8-7-10-3-1-2-4-14(10)18/h5-6,9-10,14H,1-4,7-8,16H2,(H2,17,19)
InChIKeyLCPUMUPLPLCALT-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.14
Rot. Bonds2

About 5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-aminobenzamide

5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-aminobenzamide (PubChem CID 82751006) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is 5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-aminobenzamide.

Molecular Properties

Compound Name5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-aminobenzamide
PubChem CID82751006
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-aminobenzamide
SMILESNC(=O)c1cc(N2CCC3CCCCC32)ccc1N
InChIInChI=1S/C15H21N3O/c16-13-6-5-11(9-12(13)15(17)19)18-8-7-10-3-1-2-4-14(10)18/h5-6,9-10,14H,1-4,7-8,16H2,(H2,17,19)
InChIKeyLCPUMUPLPLCALT-UHFFFAOYSA-N
XLogP2.14
TPSA72.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-aminobenzoic acid
CID 102727692
2-amino-5-(4-cyclopropylpiperidin-1-yl)benzamide
CID 153382110
4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-aminobenzoic acid
CID 102727707
1-[2-amino-4-(2-cyclopentylpyrrolidin-1-yl)phenyl]ethanone
CID 104528687
2-amino-5-(azepan-1-yl)benzamide
CID 61313055
2-amino-5-[(2R)-2-ethyl-4-methylpiperidin-1-yl]benzamide
CID 156693593
3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-aminobenzoic acid
CID 82796122
1-[5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-nitrophenyl]ethanone
CID 104613698
2-chloro-4-(2-cyclopentylpyrrolidin-1-yl)benzenecarbothioamide
CID 62948305
2-amino-5-[4-(dimethylamino)piperidin-1-yl]benzamide
CID 61305728
2-amino-5-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]benzamide
CID 67114778
2-amino-5-[(2S)-4-ethyl-2-methylpiperazin-1-yl]benzamide
CID 153382151

Frequently Asked Questions

What is the IUPAC name of 5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-aminobenzamide?
The IUPAC name of 5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-aminobenzamide (CID 82751006) is 5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-aminobenzamide.
What is the SMILES notation for 5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-aminobenzamide?
The canonical SMILES for 5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-aminobenzamide is NC(=O)c1cc(N2CCC3CCCCC32)ccc1N.
What is the InChIKey of 5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-aminobenzamide?
The InChIKey is LCPUMUPLPLCALT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O/c16-13-6-5-11(9-12(13)15(17)19)18-8-7-10-3-1-2-4-14(10)18/h5-6,9-10,14H,1-4,7-8,16H2,(H2,17,19).
What are the key properties of 5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-aminobenzamide?
5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-aminobenzamide has a molecular weight of 259.35 g/mol, XLogP of 2.14, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-aminobenzamide is sourced from PubChem (CID 82751006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).