(E)-3-(4-chlorophenyl)-N-[[1-(3-fluorophenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide

C27H19ClFN3O — CID 130247513

IUPAC(E)-3-(4-chlorophenyl)-N-[[1-(3-fluorophenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)cc1)NCc1cc2c([nH]c3ccccc32)c(-c2cccc(F)c2)n1
InChIInChI=1S/C27H19ClFN3O/c28-19-11-8-17(9-12-19)10-13-25(33)30-16-21-15-23-22-6-1-2-7-24(22)32-27(23)26(31-21)18-4-3-5-20(29)14-18/h1-15,32H,16H2,(H,30,33)/b13-10+
InChIKeyYYBAMFSQYRUMGN-JLHYYAGUSA-N
MW455.92 g/mol
LogP6.51
Rot. Bonds5

About (E)-3-(4-chlorophenyl)-N-[[1-(3-fluorophenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide

(E)-3-(4-chlorophenyl)-N-[[1-(3-fluorophenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide (PubChem CID 130247513) has the molecular formula C27H19ClFN3O and a molecular weight of 455.92 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-N-[[1-(3-fluorophenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-N-[[1-(3-fluorophenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide
PubChem CID130247513
Molecular FormulaC27H19ClFN3O
Molecular Weight455.92 g/mol
Exact Mass455.12
IUPAC Name(E)-3-(4-chlorophenyl)-N-[[1-(3-fluorophenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)cc1)NCc1cc2c([nH]c3ccccc32)c(-c2cccc(F)c2)n1
InChIInChI=1S/C27H19ClFN3O/c28-19-11-8-17(9-12-19)10-13-25(33)30-16-21-15-23-22-6-1-2-7-24(22)32-27(23)26(31-21)18-4-3-5-20(29)14-18/h1-15,32H,16H2,(H,30,33)/b13-10+
InChIKeyYYBAMFSQYRUMGN-JLHYYAGUSA-N
XLogP6.51
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.92
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-N-[[1-(3-fluorophenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-chlorophenyl)-N-[[1-(3-fluorophenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide (CID 130247513) is (E)-3-(4-chlorophenyl)-N-[[1-(3-fluorophenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-N-[[1-(3-fluorophenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-chlorophenyl)-N-[[1-(3-fluorophenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide is O=C(/C=C/c1ccc(Cl)cc1)NCc1cc2c([nH]c3ccccc32)c(-c2cccc(F)c2)n1.
What is the InChIKey of (E)-3-(4-chlorophenyl)-N-[[1-(3-fluorophenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide?
The InChIKey is YYBAMFSQYRUMGN-JLHYYAGUSA-N. The full InChI is InChI=1S/C27H19ClFN3O/c28-19-11-8-17(9-12-19)10-13-25(33)30-16-21-15-23-22-6-1-2-7-24(22)32-27(23)26(31-21)18-4-3-5-20(29)14-18/h1-15,32H,16H2,(H,30,33)/b13-10+.
What are the key properties of (E)-3-(4-chlorophenyl)-N-[[1-(3-fluorophenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide?
(E)-3-(4-chlorophenyl)-N-[[1-(3-fluorophenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide has a molecular weight of 455.92 g/mol, XLogP of 6.51, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)-N-[[1-(3-fluorophenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide is sourced from PubChem (CID 130247513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).