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

C18H25NO — CID 82753538

IUPAC3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(2-methylphenyl)propan-1-one
SMILESCc1ccccc1C(=O)CCN1CCC2CCCCC21
InChIInChI=1S/C18H25NO/c1-14-6-2-4-8-16(14)18(20)11-13-19-12-10-15-7-3-5-9-17(15)19/h2,4,6,8,15,17H,3,5,7,9-13H2,1H3
InChIKeyFFKKBEFBRDUEII-UHFFFAOYSA-N
MW271.40 g/mol
LogP3.83
Rot. Bonds4

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

3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(2-methylphenyl)propan-1-one (PubChem CID 82753538) has the molecular formula C18H25NO and a molecular weight of 271.40 g/mol. Its IUPAC name is 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(2-methylphenyl)propan-1-one.

Molecular Properties

Compound Name3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(2-methylphenyl)propan-1-one
PubChem CID82753538
Molecular FormulaC18H25NO
Molecular Weight271.40 g/mol
Exact Mass271.19
IUPAC Name3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(2-methylphenyl)propan-1-one
SMILESCc1ccccc1C(=O)CCN1CCC2CCCCC21
InChIInChI=1S/C18H25NO/c1-14-6-2-4-8-16(14)18(20)11-13-19-12-10-15-7-3-5-9-17(15)19/h2,4,6,8,15,17H,3,5,7,9-13H2,1H3
InChIKeyFFKKBEFBRDUEII-UHFFFAOYSA-N
XLogP3.83
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
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 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(2-methylphenyl)propan-1-one with MolForge

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Related Compounds

3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-1-(2-fluorophenyl)propan-1-one
CID 65324258
3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-phenylpropan-1-one
CID 62613737
3-(3-hydroxy-4-methylpiperidin-1-yl)-1-(2-methylphenyl)propan-1-one
CID 102966821
ethyl 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)propanoate
CID 78989273
4-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-(2-methylphenyl)butan-1-one
CID 97356651
3-(8-azaspiro[4.5]decan-8-yl)-1-(2-methylphenyl)propan-1-one
CID 63159990
1-(2-methylphenyl)-3-(1,4-thiazepan-4-yl)propan-1-one
CID 62630561
3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-1-(2-bromophenyl)propan-1-one
CID 62629530
methyl 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)butanoate
CID 78967455
3-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-1-(2-methylphenyl)propan-1-one
CID 81474781
3-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-1-(2-methylphenyl)propan-1-one
CID 63274696
3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-(2-fluorophenyl)propan-1-one
CID 62619210

Frequently Asked Questions

What is the IUPAC name of 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(2-methylphenyl)propan-1-one?
The IUPAC name of 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(2-methylphenyl)propan-1-one (CID 82753538) is 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(2-methylphenyl)propan-1-one.
What is the SMILES notation for 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(2-methylphenyl)propan-1-one?
The canonical SMILES for 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(2-methylphenyl)propan-1-one is Cc1ccccc1C(=O)CCN1CCC2CCCCC21.
What is the InChIKey of 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(2-methylphenyl)propan-1-one?
The InChIKey is FFKKBEFBRDUEII-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO/c1-14-6-2-4-8-16(14)18(20)11-13-19-12-10-15-7-3-5-9-17(15)19/h2,4,6,8,15,17H,3,5,7,9-13H2,1H3.
What are the key properties of 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(2-methylphenyl)propan-1-one?
3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(2-methylphenyl)propan-1-one has a molecular weight of 271.40 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(2-methylphenyl)propan-1-one is sourced from PubChem (CID 82753538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).