(3S)-6-chloro-1-methyl-3-prop-2-enyl-3-[4-(trifluoromethyl)phenyl]indol-2-one

C19H15ClF3NO — CID 134955996

IUPAC(3S)-6-chloro-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)c2cc(Cl)ccc21
InChIInChI=1S/C19H15ClF3NO/c1-3-10-18(12-4-6-13(7-5-12)19(21,22)23)15-9-8-14(20)11-16(15)24(2)17(18)25/h3-9,11H,1,10H2,2H3/t18-/m0/s1
InChIKeySZEDWTBAJWHFTI-SFHVURJKSA-N
MW365.78 g/mol
LogP5.20
Rot. Bonds3

About (3S)-6-chloro-1-methyl-3-prop-2-enyl-3-[4-(trifluoromethyl)phenyl]indol-2-one

(3S)-6-chloro-1-methyl-3-prop-2-enyl-3-[4-(trifluoromethyl)phenyl]indol-2-one (PubChem CID 134955996) has the molecular formula C19H15ClF3NO and a molecular weight of 365.78 g/mol. Its IUPAC name is (3S)-6-chloro-1-methyl-3-prop-2-enyl-3-[4-(trifluoromethyl)phenyl]indol-2-one.

Molecular Properties

Compound Name(3S)-6-chloro-1-methyl-3-prop-2-enyl-3-[4-(trifluoromethyl)phenyl]indol-2-one
PubChem CID134955996
Molecular FormulaC19H15ClF3NO
Molecular Weight365.78 g/mol
Exact Mass365.08
IUPAC Name(3S)-6-chloro-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)c2cc(Cl)ccc21
InChIInChI=1S/C19H15ClF3NO/c1-3-10-18(12-4-6-13(7-5-12)19(21,22)23)15-9-8-14(20)11-16(15)24(2)17(18)25/h3-9,11H,1,10H2,2H3/t18-/m0/s1
InChIKeySZEDWTBAJWHFTI-SFHVURJKSA-N
XLogP5.20
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.78
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-6-chloro-1-methyl-3-prop-2-enyl-3-[4-(trifluoromethyl)phenyl]indol-2-one?
The IUPAC name of (3S)-6-chloro-1-methyl-3-prop-2-enyl-3-[4-(trifluoromethyl)phenyl]indol-2-one (CID 134955996) is (3S)-6-chloro-1-methyl-3-prop-2-enyl-3-[4-(trifluoromethyl)phenyl]indol-2-one.
What is the SMILES notation for (3S)-6-chloro-1-methyl-3-prop-2-enyl-3-[4-(trifluoromethyl)phenyl]indol-2-one?
The canonical SMILES for (3S)-6-chloro-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)c2cc(Cl)ccc21.
What is the InChIKey of (3S)-6-chloro-1-methyl-3-prop-2-enyl-3-[4-(trifluoromethyl)phenyl]indol-2-one?
The InChIKey is SZEDWTBAJWHFTI-SFHVURJKSA-N. The full InChI is InChI=1S/C19H15ClF3NO/c1-3-10-18(12-4-6-13(7-5-12)19(21,22)23)15-9-8-14(20)11-16(15)24(2)17(18)25/h3-9,11H,1,10H2,2H3/t18-/m0/s1.
What are the key properties of (3S)-6-chloro-1-methyl-3-prop-2-enyl-3-[4-(trifluoromethyl)phenyl]indol-2-one?
(3S)-6-chloro-1-methyl-3-prop-2-enyl-3-[4-(trifluoromethyl)phenyl]indol-2-one has a molecular weight of 365.78 g/mol, XLogP of 5.20, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6-chloro-1-methyl-3-prop-2-enyl-3-[4-(trifluoromethyl)phenyl]indol-2-one is sourced from PubChem (CID 134955996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).