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

C19H27NO — CID 82752901

IUPAC2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(3,4-dimethylphenyl)propan-1-one
SMILESCc1ccc(C(=O)C(C)N2CCC3CCCCC32)cc1C
InChIInChI=1S/C19H27NO/c1-13-8-9-17(12-14(13)2)19(21)15(3)20-11-10-16-6-4-5-7-18(16)20/h8-9,12,15-16,18H,4-7,10-11H2,1-3H3
InChIKeyQULGCQMXDVAEFY-UHFFFAOYSA-N
MW285.43 g/mol
LogP4.14
Rot. Bonds3

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

2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(3,4-dimethylphenyl)propan-1-one (PubChem CID 82752901) 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-(3,4-dimethylphenyl)propan-1-one.

Molecular Properties

Compound Name2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(3,4-dimethylphenyl)propan-1-one
PubChem CID82752901
Molecular FormulaC19H27NO
Molecular Weight285.43 g/mol
Exact Mass285.21
IUPAC Name2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(3,4-dimethylphenyl)propan-1-one
SMILESCc1ccc(C(=O)C(C)N2CCC3CCCCC32)cc1C
InChIInChI=1S/C19H27NO/c1-13-8-9-17(12-14(13)2)19(21)15(3)20-11-10-16-6-4-5-7-18(16)20/h8-9,12,15-16,18H,4-7,10-11H2,1-3H3
InChIKeyQULGCQMXDVAEFY-UHFFFAOYSA-N
XLogP4.14
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(3,4-dimethylphenyl)propan-1-one?
The IUPAC name of 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(3,4-dimethylphenyl)propan-1-one (CID 82752901) is 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(3,4-dimethylphenyl)propan-1-one.
What is the SMILES notation for 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(3,4-dimethylphenyl)propan-1-one?
The canonical SMILES for 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(3,4-dimethylphenyl)propan-1-one is Cc1ccc(C(=O)C(C)N2CCC3CCCCC32)cc1C.
What is the InChIKey of 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(3,4-dimethylphenyl)propan-1-one?
The InChIKey is QULGCQMXDVAEFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO/c1-13-8-9-17(12-14(13)2)19(21)15(3)20-11-10-16-6-4-5-7-18(16)20/h8-9,12,15-16,18H,4-7,10-11H2,1-3H3.
What are the key properties of 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(3,4-dimethylphenyl)propan-1-one?
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(3,4-dimethylphenyl)propan-1-one has a molecular weight of 285.43 g/mol, XLogP of 4.14, 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-(3,4-dimethylphenyl)propan-1-one is sourced from PubChem (CID 82752901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).