(E)-1-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one

C27H21F3N2O — CID 15887787

IUPAC(E)-1-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(C(F)(F)F)cc1)N1CCc2c([nH]c3ccccc23)C1c1ccccc1
InChIInChI=1S/C27H21F3N2O/c28-27(29,30)20-13-10-18(11-14-20)12-15-24(33)32-17-16-22-21-8-4-5-9-23(21)31-25(22)26(32)19-6-2-1-3-7-19/h1-15,26,31H,16-17H2/b15-12+
InChIKeyVLHBCNVIIFJRAU-NTCAYCPXSA-N
MW446.47 g/mol
LogP6.37
Rot. Bonds3

About (E)-1-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one

(E)-1-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one (PubChem CID 15887787) has the molecular formula C27H21F3N2O and a molecular weight of 446.47 g/mol. Its IUPAC name is (E)-1-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
PubChem CID15887787
Molecular FormulaC27H21F3N2O
Molecular Weight446.47 g/mol
Exact Mass446.16
IUPAC Name(E)-1-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(C(F)(F)F)cc1)N1CCc2c([nH]c3ccccc23)C1c1ccccc1
InChIInChI=1S/C27H21F3N2O/c28-27(29,30)20-13-10-18(11-14-20)12-15-24(33)32-17-16-22-21-8-4-5-9-23(21)31-25(22)26(32)19-6-2-1-3-7-19/h1-15,26,31H,16-17H2/b15-12+
InChIKeyVLHBCNVIIFJRAU-NTCAYCPXSA-N
XLogP6.37
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.47
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 823206
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CID 5311097
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CID 23425626
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CID 10091189
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Frequently Asked Questions

What is the IUPAC name of (E)-1-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one (CID 15887787) is (E)-1-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one is O=C(/C=C/c1ccc(C(F)(F)F)cc1)N1CCc2c([nH]c3ccccc23)C1c1ccccc1.
What is the InChIKey of (E)-1-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The InChIKey is VLHBCNVIIFJRAU-NTCAYCPXSA-N. The full InChI is InChI=1S/C27H21F3N2O/c28-27(29,30)20-13-10-18(11-14-20)12-15-24(33)32-17-16-22-21-8-4-5-9-23(21)31-25(22)26(32)19-6-2-1-3-7-19/h1-15,26,31H,16-17H2/b15-12+.
What are the key properties of (E)-1-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
(E)-1-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one has a molecular weight of 446.47 g/mol, XLogP of 6.37, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 15887787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).