(3S)-1-methyl-3-prop-2-enyl-3-[4-(trifluoromethyl)phenyl]indol-2-one

C19H16F3NO — CID 132837220

IUPAC(3S)-1-methyl-3-prop-2-enyl-3-[4-(trifluoromethyl)phenyl]indol-2-one
SMILESC=CC[C@@]1(c2ccc(C(F)(F)F)cc2)C(=O)N(C)c2ccccc21
InChIInChI=1S/C19H16F3NO/c1-3-12-18(13-8-10-14(11-9-13)19(20,21)22)15-6-4-5-7-16(15)23(2)17(18)24/h3-11H,1,12H2,2H3/t18-/m0/s1
InChIKeyOPTVCAPXKGREPY-SFHVURJKSA-N
MW331.34 g/mol
LogP4.54
Rot. Bonds3

About (3S)-1-methyl-3-prop-2-enyl-3-[4-(trifluoromethyl)phenyl]indol-2-one

(3S)-1-methyl-3-prop-2-enyl-3-[4-(trifluoromethyl)phenyl]indol-2-one (PubChem CID 132837220) has the molecular formula C19H16F3NO and a molecular weight of 331.34 g/mol. Its IUPAC name is (3S)-1-methyl-3-prop-2-enyl-3-[4-(trifluoromethyl)phenyl]indol-2-one.

Molecular Properties

Compound Name(3S)-1-methyl-3-prop-2-enyl-3-[4-(trifluoromethyl)phenyl]indol-2-one
PubChem CID132837220
Molecular FormulaC19H16F3NO
Molecular Weight331.34 g/mol
Exact Mass331.12
IUPAC Name(3S)-1-methyl-3-prop-2-enyl-3-[4-(trifluoromethyl)phenyl]indol-2-one
SMILESC=CC[C@@]1(c2ccc(C(F)(F)F)cc2)C(=O)N(C)c2ccccc21
InChIInChI=1S/C19H16F3NO/c1-3-12-18(13-8-10-14(11-9-13)19(20,21)22)15-6-4-5-7-16(15)23(2)17(18)24/h3-11H,1,12H2,2H3/t18-/m0/s1
InChIKeyOPTVCAPXKGREPY-SFHVURJKSA-N
XLogP4.54
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-Methyloxindole
CID 6096
N-Ethyloxindole
CID 66135
1-Phenyloxindole
CID 314787
3-ethyl-3-{4-[4-(4-fluorophenyl)-piperazin-1-yl]-butyl}-1,3-dihydro-2H-indol-2-one
CID 24854187
2,3-Dihydroindol-1-yl-(2-fluorophenyl)methanone
CID 579820
3,3-Diphenyloxindole
CID 3474538
Cyclohexyl(2,3-dihydroindol-1-yl)methanone
CID 701901
Spiro(indoline-3,4'-piperidin)-2-one, 1'-ethyl-
CID 3042076
Amedalin
CID 31075
3-(2-bromoethyl)-3-methyl-1-phenyl-1,3-dihydro-2H-indol-2-one
CID 4592764
1-(2,3-dihydro-1H-indol-1-yl)-2-phenylethanone
CID 740883
1-(4-Methylbenzoyl)indoline
CID 746888

Frequently Asked Questions

What is the IUPAC name of (3S)-1-methyl-3-prop-2-enyl-3-[4-(trifluoromethyl)phenyl]indol-2-one?
The IUPAC name of (3S)-1-methyl-3-prop-2-enyl-3-[4-(trifluoromethyl)phenyl]indol-2-one (CID 132837220) is (3S)-1-methyl-3-prop-2-enyl-3-[4-(trifluoromethyl)phenyl]indol-2-one.
What is the SMILES notation for (3S)-1-methyl-3-prop-2-enyl-3-[4-(trifluoromethyl)phenyl]indol-2-one?
The canonical SMILES for (3S)-1-methyl-3-prop-2-enyl-3-[4-(trifluoromethyl)phenyl]indol-2-one is C=CC[C@@]1(c2ccc(C(F)(F)F)cc2)C(=O)N(C)c2ccccc21.
What is the InChIKey of (3S)-1-methyl-3-prop-2-enyl-3-[4-(trifluoromethyl)phenyl]indol-2-one?
The InChIKey is OPTVCAPXKGREPY-SFHVURJKSA-N. The full InChI is InChI=1S/C19H16F3NO/c1-3-12-18(13-8-10-14(11-9-13)19(20,21)22)15-6-4-5-7-16(15)23(2)17(18)24/h3-11H,1,12H2,2H3/t18-/m0/s1.
What are the key properties of (3S)-1-methyl-3-prop-2-enyl-3-[4-(trifluoromethyl)phenyl]indol-2-one?
(3S)-1-methyl-3-prop-2-enyl-3-[4-(trifluoromethyl)phenyl]indol-2-one has a molecular weight of 331.34 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-methyl-3-prop-2-enyl-3-[4-(trifluoromethyl)phenyl]indol-2-one is sourced from PubChem (CID 132837220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).