(3S)-3-methyl-3-(2-phenylethyl)-2H-inden-1-one

C18H18O — CID 102415186

IUPAC(3S)-3-methyl-3-(2-phenylethyl)-2H-inden-1-one
SMILESC[C@]1(CCc2ccccc2)CC(=O)c2ccccc21
InChIInChI=1S/C18H18O/c1-18(12-11-14-7-3-2-4-8-14)13-17(19)15-9-5-6-10-16(15)18/h2-10H,11-13H2,1H3/t18-/m0/s1
InChIKeyZJMGJAGCOJEPSP-SFHVURJKSA-N
MW250.34 g/mol
LogP4.16
Rot. Bonds3

About (3S)-3-methyl-3-(2-phenylethyl)-2H-inden-1-one

(3S)-3-methyl-3-(2-phenylethyl)-2H-inden-1-one (PubChem CID 102415186) has the molecular formula C18H18O and a molecular weight of 250.34 g/mol. Its IUPAC name is (3S)-3-methyl-3-(2-phenylethyl)-2H-inden-1-one.

Molecular Properties

Compound Name(3S)-3-methyl-3-(2-phenylethyl)-2H-inden-1-one
PubChem CID102415186
Molecular FormulaC18H18O
Molecular Weight250.34 g/mol
Exact Mass250.14
IUPAC Name(3S)-3-methyl-3-(2-phenylethyl)-2H-inden-1-one
SMILESC[C@]1(CCc2ccccc2)CC(=O)c2ccccc21
InChIInChI=1S/C18H18O/c1-18(12-11-14-7-3-2-4-8-14)13-17(19)15-9-5-6-10-16(15)18/h2-10H,11-13H2,1H3/t18-/m0/s1
InChIKeyZJMGJAGCOJEPSP-SFHVURJKSA-N
XLogP4.16
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-fluoro-3-methyl-2H-inden-1-one
CID 122380797
3-(2-hydroxyphenyl)-3-(2-phenylethyl)cyclobutan-1-one
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CID 18548209
1-benzyl-2,2-dimethyl-3H-quinolin-4-one
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(4S)-4-methyl-4-(2-phenylethyl)oxolan-2-one
CID 131860744
3-(4-ethylphenyl)-3-methyl-2H-inden-1-one
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6-bromo-2-methyl-2-(2-phenylethyl)-3H-chromen-4-one
CID 114674210
2,2-dimethyl-1-(4-phenylbutanoyl)-3H-quinolin-4-one
CID 167644306
2,6,6-trimethyl-2-(2-phenylethyl)-1,3-dioxan-4-one
CID 71368033
5,5-dimethyl-2-(3-phenylpropyl)cyclohexane-1,3-dione
CID 134953358
(3R)-3-hydroxy-2-[(1S)-1-phenylethyl]-3-(2-phenylethyl)isoindol-1-one
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CID 66108510

Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-3-(2-phenylethyl)-2H-inden-1-one?
The IUPAC name of (3S)-3-methyl-3-(2-phenylethyl)-2H-inden-1-one (CID 102415186) is (3S)-3-methyl-3-(2-phenylethyl)-2H-inden-1-one.
What is the SMILES notation for (3S)-3-methyl-3-(2-phenylethyl)-2H-inden-1-one?
The canonical SMILES for (3S)-3-methyl-3-(2-phenylethyl)-2H-inden-1-one is C[C@]1(CCc2ccccc2)CC(=O)c2ccccc21.
What is the InChIKey of (3S)-3-methyl-3-(2-phenylethyl)-2H-inden-1-one?
The InChIKey is ZJMGJAGCOJEPSP-SFHVURJKSA-N. The full InChI is InChI=1S/C18H18O/c1-18(12-11-14-7-3-2-4-8-14)13-17(19)15-9-5-6-10-16(15)18/h2-10H,11-13H2,1H3/t18-/m0/s1.
What are the key properties of (3S)-3-methyl-3-(2-phenylethyl)-2H-inden-1-one?
(3S)-3-methyl-3-(2-phenylethyl)-2H-inden-1-one has a molecular weight of 250.34 g/mol, XLogP of 4.16, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-3-(2-phenylethyl)-2H-inden-1-one is sourced from PubChem (CID 102415186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).