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

C19H27NO — CID 82752916

IUPAC2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(4-ethylphenyl)propan-1-one
SMILESCCc1ccc(C(=O)C(C)N2CCC3CCCCC32)cc1
InChIInChI=1S/C19H27NO/c1-3-15-8-10-17(11-9-15)19(21)14(2)20-13-12-16-6-4-5-7-18(16)20/h8-11,14,16,18H,3-7,12-13H2,1-2H3
InChIKeyLRTUZFJYMAMIMA-UHFFFAOYSA-N
MW285.43 g/mol
LogP4.08
Rot. Bonds4

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

2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(4-ethylphenyl)propan-1-one (PubChem CID 82752916) has the molecular formula C19H27NO and a molecular weight of 285.43 g/mol. Its IUPAC name is 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(4-ethylphenyl)propan-1-one.

Molecular Properties

Compound Name2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(4-ethylphenyl)propan-1-one
PubChem CID82752916
Molecular FormulaC19H27NO
Molecular Weight285.43 g/mol
Exact Mass285.21
IUPAC Name2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(4-ethylphenyl)propan-1-one
SMILESCCc1ccc(C(=O)C(C)N2CCC3CCCCC32)cc1
InChIInChI=1S/C19H27NO/c1-3-15-8-10-17(11-9-15)19(21)14(2)20-13-12-16-6-4-5-7-18(16)20/h8-11,14,16,18H,3-7,12-13H2,1-2H3
InChIKeyLRTUZFJYMAMIMA-UHFFFAOYSA-N
XLogP4.08
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(4-ethylphenyl)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-methylphenyl)propan-1-one
CID 82750049
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(3,4-dimethylphenyl)propan-1-one
CID 82752901
2-(azocan-1-yl)-1-(4-ethylphenyl)propan-1-one
CID 43228442
1-(4-ethylphenyl)-2-(4-methylpiperidin-1-yl)propan-1-one
CID 43228135
ethyl 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)propanoate
CID 82749943
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)propanamide
CID 82750365
3-ethyl-4-[1-(4-ethylphenyl)-1-oxopropan-2-yl]piperazin-2-one
CID 63601850
2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(3-chlorophenyl)propan-1-one
CID 102727237
2-(cyclopentylamino)-1-(4-ethylphenyl)propan-1-one
CID 82100230
2-(2-ethylpiperidin-1-yl)-1-(4-fluorophenyl)propan-1-one
CID 43227547
(2R)-1-(4-ethylphenyl)-2-methyl-3-pyrrolidin-1-ylpropan-1-one
CID 76963739
2-(cyclopentylmethoxy)-1-(4-ethylphenyl)propan-1-one
CID 66322866

Frequently Asked Questions

What is the IUPAC name of 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(4-ethylphenyl)propan-1-one?
The IUPAC name of 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(4-ethylphenyl)propan-1-one (CID 82752916) is 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(4-ethylphenyl)propan-1-one.
What is the SMILES notation for 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(4-ethylphenyl)propan-1-one?
The canonical SMILES for 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(4-ethylphenyl)propan-1-one is CCc1ccc(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-ethylphenyl)propan-1-one?
The InChIKey is LRTUZFJYMAMIMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO/c1-3-15-8-10-17(11-9-15)19(21)14(2)20-13-12-16-6-4-5-7-18(16)20/h8-11,14,16,18H,3-7,12-13H2,1-2H3.
What are the key properties of 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(4-ethylphenyl)propan-1-one?
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(4-ethylphenyl)propan-1-one has a molecular weight of 285.43 g/mol, XLogP of 4.08, 4 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-ethylphenyl)propan-1-one is sourced from PubChem (CID 82752916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).