(2S)-1,5-dimethyl-2-[(1S)-1-[4-(trifluoromethyl)phenyl]prop-2-enyl]-2,3-dihydroindole

C20H20F3N — CID 135034968

IUPAC(2S)-1,5-dimethyl-2-[(1S)-1-[4-(trifluoromethyl)phenyl]prop-2-enyl]-2,3-dihydroindole
SMILESC=C[C@@H](c1ccc(C(F)(F)F)cc1)[C@@H]1Cc2cc(C)ccc2N1C
InChIInChI=1S/C20H20F3N/c1-4-17(14-6-8-16(9-7-14)20(21,22)23)19-12-15-11-13(2)5-10-18(15)24(19)3/h4-11,17,19H,1,12H2,2-3H3/t17-,19-/m0/s1
InChIKeyJLAADSXZHSRNKA-HKUYNNGSSA-N
MW331.38 g/mol
LogP5.34
Rot. Bonds3

About (2S)-1,5-dimethyl-2-[(1S)-1-[4-(trifluoromethyl)phenyl]prop-2-enyl]-2,3-dihydroindole

(2S)-1,5-dimethyl-2-[(1S)-1-[4-(trifluoromethyl)phenyl]prop-2-enyl]-2,3-dihydroindole (PubChem CID 135034968) has the molecular formula C20H20F3N and a molecular weight of 331.38 g/mol. Its IUPAC name is (2S)-1,5-dimethyl-2-[(1S)-1-[4-(trifluoromethyl)phenyl]prop-2-enyl]-2,3-dihydroindole.

Molecular Properties

Compound Name(2S)-1,5-dimethyl-2-[(1S)-1-[4-(trifluoromethyl)phenyl]prop-2-enyl]-2,3-dihydroindole
PubChem CID135034968
Molecular FormulaC20H20F3N
Molecular Weight331.38 g/mol
Exact Mass331.15
IUPAC Name(2S)-1,5-dimethyl-2-[(1S)-1-[4-(trifluoromethyl)phenyl]prop-2-enyl]-2,3-dihydroindole
SMILESC=C[C@@H](c1ccc(C(F)(F)F)cc1)[C@@H]1Cc2cc(C)ccc2N1C
InChIInChI=1S/C20H20F3N/c1-4-17(14-6-8-16(9-7-14)20(21,22)23)19-12-15-11-13(2)5-10-18(15)24(19)3/h4-11,17,19H,1,12H2,2-3H3/t17-,19-/m0/s1
InChIKeyJLAADSXZHSRNKA-HKUYNNGSSA-N
XLogP5.34
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.38
LogP ≤ 55.34
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 (2S)-1,5-dimethyl-2-[(1S)-1-[4-(trifluoromethyl)phenyl]prop-2-enyl]-2,3-dihydroindole?
The IUPAC name of (2S)-1,5-dimethyl-2-[(1S)-1-[4-(trifluoromethyl)phenyl]prop-2-enyl]-2,3-dihydroindole (CID 135034968) is (2S)-1,5-dimethyl-2-[(1S)-1-[4-(trifluoromethyl)phenyl]prop-2-enyl]-2,3-dihydroindole.
What is the SMILES notation for (2S)-1,5-dimethyl-2-[(1S)-1-[4-(trifluoromethyl)phenyl]prop-2-enyl]-2,3-dihydroindole?
The canonical SMILES for (2S)-1,5-dimethyl-2-[(1S)-1-[4-(trifluoromethyl)phenyl]prop-2-enyl]-2,3-dihydroindole is C=C[C@@H](c1ccc(C(F)(F)F)cc1)[C@@H]1Cc2cc(C)ccc2N1C.
What is the InChIKey of (2S)-1,5-dimethyl-2-[(1S)-1-[4-(trifluoromethyl)phenyl]prop-2-enyl]-2,3-dihydroindole?
The InChIKey is JLAADSXZHSRNKA-HKUYNNGSSA-N. The full InChI is InChI=1S/C20H20F3N/c1-4-17(14-6-8-16(9-7-14)20(21,22)23)19-12-15-11-13(2)5-10-18(15)24(19)3/h4-11,17,19H,1,12H2,2-3H3/t17-,19-/m0/s1.
What are the key properties of (2S)-1,5-dimethyl-2-[(1S)-1-[4-(trifluoromethyl)phenyl]prop-2-enyl]-2,3-dihydroindole?
(2S)-1,5-dimethyl-2-[(1S)-1-[4-(trifluoromethyl)phenyl]prop-2-enyl]-2,3-dihydroindole has a molecular weight of 331.38 g/mol, XLogP of 5.34, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1,5-dimethyl-2-[(1S)-1-[4-(trifluoromethyl)phenyl]prop-2-enyl]-2,3-dihydroindole is sourced from PubChem (CID 135034968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).