2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(4-methylphenyl)propan-1-one

C18H25NO — CID 82750049

IUPAC2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(4-methylphenyl)propan-1-one
SMILESCc1ccc(C(=O)C(C)N2CCC3CCCCC32)cc1
InChIInChI=1S/C18H25NO/c1-13-7-9-16(10-8-13)18(20)14(2)19-12-11-15-5-3-4-6-17(15)19/h7-10,14-15,17H,3-6,11-12H2,1-2H3
InChIKeyXTJLABKIDWHYAN-UHFFFAOYSA-N
MW271.40 g/mol
LogP3.83
Rot. Bonds3

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

2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(4-methylphenyl)propan-1-one (PubChem CID 82750049) has the molecular formula C18H25NO and a molecular weight of 271.40 g/mol. Its IUPAC name is 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(4-methylphenyl)propan-1-one.

Molecular Properties

Compound Name2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(4-methylphenyl)propan-1-one
PubChem CID82750049
Molecular FormulaC18H25NO
Molecular Weight271.40 g/mol
Exact Mass271.19
IUPAC Name2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(4-methylphenyl)propan-1-one
SMILESCc1ccc(C(=O)C(C)N2CCC3CCCCC32)cc1
InChIInChI=1S/C18H25NO/c1-13-7-9-16(10-8-13)18(20)14(2)19-12-11-15-5-3-4-6-17(15)19/h7-10,14-15,17H,3-6,11-12H2,1-2H3
InChIKeyXTJLABKIDWHYAN-UHFFFAOYSA-N
XLogP3.83
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.40
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(4-methylphenyl)propan-1-one with MolForge

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Related Compounds

2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(4-ethylphenyl)propan-1-one
CID 82752916
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(3,4-dimethylphenyl)propan-1-one
CID 82752901
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)propanamide
CID 82750365
2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(3-chlorophenyl)propan-1-one
CID 102727237
ethyl 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)propanoate
CID 82749943
2-(3-hydroxypiperidin-1-yl)-1-(4-methylphenyl)propan-1-one
CID 62035237
1-(4-bromophenyl)-2-(2-methylpyrrolidin-1-yl)propan-1-one
CID 54882483
1-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydroindole
CID 58339116
2-[1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)ethyl]phenol
CID 82983162
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-(4-methylphenyl)propan-1-one
CID 79943973
1-(4-methylphenyl)-2-(2,3,5-trimethylpiperidin-1-yl)propan-1-one
CID 114594148
1-(4-methylphenyl)-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propan-1-one
CID 66391753

Frequently Asked Questions

What is the IUPAC name of 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(4-methylphenyl)propan-1-one?
The IUPAC name of 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(4-methylphenyl)propan-1-one (CID 82750049) is 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(4-methylphenyl)propan-1-one.
What is the SMILES notation for 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(4-methylphenyl)propan-1-one?
The canonical SMILES for 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(4-methylphenyl)propan-1-one is Cc1ccc(C(=O)C(C)N2CCC3CCCCC32)cc1.
What is the InChIKey of 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(4-methylphenyl)propan-1-one?
The InChIKey is XTJLABKIDWHYAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO/c1-13-7-9-16(10-8-13)18(20)14(2)19-12-11-15-5-3-4-6-17(15)19/h7-10,14-15,17H,3-6,11-12H2,1-2H3.
What are the key properties of 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(4-methylphenyl)propan-1-one?
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(4-methylphenyl)propan-1-one has a molecular weight of 271.40 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(4-methylphenyl)propan-1-one is sourced from PubChem (CID 82750049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).