2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(2-amino-4-methylphenyl)methanone

C16H22N2O — CID 82753533

IUPAC2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(2-amino-4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCC3CCCCC32)c(N)c1
InChIInChI=1S/C16H22N2O/c1-11-6-7-13(14(17)10-11)16(19)18-9-8-12-4-2-3-5-15(12)18/h6-7,10,12,15H,2-5,8-9,17H2,1H3
InChIKeyCCPGHZRALHUSHG-UHFFFAOYSA-N
MW258.36 g/mol
LogP2.98
Rot. Bonds1

About 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(2-amino-4-methylphenyl)methanone

2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(2-amino-4-methylphenyl)methanone (PubChem CID 82753533) has the molecular formula C16H22N2O and a molecular weight of 258.36 g/mol. Its IUPAC name is 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(2-amino-4-methylphenyl)methanone.

Molecular Properties

Compound Name2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(2-amino-4-methylphenyl)methanone
PubChem CID82753533
Molecular FormulaC16H22N2O
Molecular Weight258.36 g/mol
Exact Mass258.17
IUPAC Name2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(2-amino-4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCC3CCCCC32)c(N)c1
InChIInChI=1S/C16H22N2O/c1-11-6-7-13(14(17)10-11)16(19)18-9-8-12-4-2-3-5-15(12)18/h6-7,10,12,15H,2-5,8-9,17H2,1H3
InChIKeyCCPGHZRALHUSHG-UHFFFAOYSA-N
XLogP2.98
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(2-hydroxy-4-methylphenyl)methanone
CID 65320490
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(2-bromo-5-methylphenyl)methanone
CID 81109880
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(6-amino-1,3-benzodioxol-5-yl)methanone
CID 103543333
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(5-amino-2-bromophenyl)methanone
CID 82746670
[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(3-amino-2-methylphenyl)methanone
CID 102725146
(2,4-dimethylphenyl)-(2-piperidin-4-ylpyrrolidin-1-yl)methanone
CID 60979607
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(2-amino-5-methylphenyl)methanone
CID 62059666
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(2-fluoro-3-methylphenyl)methanone
CID 80711637
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(3,5-diaminophenyl)methanone
CID 82747271
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(3-amino-4-methoxyphenyl)methanone
CID 82747080
N-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)-3-ethylphenyl]-2,4-dimethylbenzamide
CID 142925173
[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(3-amino-5-methylphenyl)methanone
CID 102725157

Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(2-amino-4-methylphenyl)methanone?
The IUPAC name of 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(2-amino-4-methylphenyl)methanone (CID 82753533) is 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(2-amino-4-methylphenyl)methanone.
What is the SMILES notation for 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(2-amino-4-methylphenyl)methanone?
The canonical SMILES for 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(2-amino-4-methylphenyl)methanone is Cc1ccc(C(=O)N2CCC3CCCCC32)c(N)c1.
What is the InChIKey of 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(2-amino-4-methylphenyl)methanone?
The InChIKey is CCPGHZRALHUSHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-11-6-7-13(14(17)10-11)16(19)18-9-8-12-4-2-3-5-15(12)18/h6-7,10,12,15H,2-5,8-9,17H2,1H3.
What are the key properties of 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(2-amino-4-methylphenyl)methanone?
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(2-amino-4-methylphenyl)methanone has a molecular weight of 258.36 g/mol, XLogP of 2.98, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(2-amino-4-methylphenyl)methanone is sourced from PubChem (CID 82753533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).