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

C27H20FN3O2 — CID 130247534

IUPAC(E)-N-[[1-(3-fluorophenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]-3-(3-hydroxyphenyl)prop-2-enamide
SMILESO=C(/C=C/c1cccc(O)c1)NCc1cc2c([nH]c3ccccc32)c(-c2cccc(F)c2)n1
InChIInChI=1S/C27H20FN3O2/c28-19-7-4-6-18(14-19)26-27-23(22-9-1-2-10-24(22)31-27)15-20(30-26)16-29-25(33)12-11-17-5-3-8-21(32)13-17/h1-15,31-32H,16H2,(H,29,33)/b12-11+
InChIKeyGJVNRFZRRWQRMK-VAWYXSNFSA-N
MW437.47 g/mol
LogP5.56
Rot. Bonds5

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

(E)-N-[[1-(3-fluorophenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]-3-(3-hydroxyphenyl)prop-2-enamide (PubChem CID 130247534) has the molecular formula C27H20FN3O2 and a molecular weight of 437.47 g/mol. Its IUPAC name is (E)-N-[[1-(3-fluorophenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]-3-(3-hydroxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[1-(3-fluorophenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]-3-(3-hydroxyphenyl)prop-2-enamide
PubChem CID130247534
Molecular FormulaC27H20FN3O2
Molecular Weight437.47 g/mol
Exact Mass437.15
IUPAC Name(E)-N-[[1-(3-fluorophenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]-3-(3-hydroxyphenyl)prop-2-enamide
SMILESO=C(/C=C/c1cccc(O)c1)NCc1cc2c([nH]c3ccccc32)c(-c2cccc(F)c2)n1
InChIInChI=1S/C27H20FN3O2/c28-19-7-4-6-18(14-19)26-27-23(22-9-1-2-10-24(22)31-27)15-20(30-26)16-29-25(33)12-11-17-5-3-8-21(32)13-17/h1-15,31-32H,16H2,(H,29,33)/b12-11+
InChIKeyGJVNRFZRRWQRMK-VAWYXSNFSA-N
XLogP5.56
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.47
LogP ≤ 55.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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)-N-[[1-(3-fluorophenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]-3-(3-hydroxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[[1-(3-fluorophenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]-3-(3-hydroxyphenyl)prop-2-enamide (CID 130247534) is (E)-N-[[1-(3-fluorophenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]-3-(3-hydroxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[[1-(3-fluorophenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]-3-(3-hydroxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[[1-(3-fluorophenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]-3-(3-hydroxyphenyl)prop-2-enamide is O=C(/C=C/c1cccc(O)c1)NCc1cc2c([nH]c3ccccc32)c(-c2cccc(F)c2)n1.
What is the InChIKey of (E)-N-[[1-(3-fluorophenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]-3-(3-hydroxyphenyl)prop-2-enamide?
The InChIKey is GJVNRFZRRWQRMK-VAWYXSNFSA-N. The full InChI is InChI=1S/C27H20FN3O2/c28-19-7-4-6-18(14-19)26-27-23(22-9-1-2-10-24(22)31-27)15-20(30-26)16-29-25(33)12-11-17-5-3-8-21(32)13-17/h1-15,31-32H,16H2,(H,29,33)/b12-11+.
What are the key properties of (E)-N-[[1-(3-fluorophenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]-3-(3-hydroxyphenyl)prop-2-enamide?
(E)-N-[[1-(3-fluorophenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]-3-(3-hydroxyphenyl)prop-2-enamide has a molecular weight of 437.47 g/mol, XLogP of 5.56, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[1-(3-fluorophenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]-3-(3-hydroxyphenyl)prop-2-enamide is sourced from PubChem (CID 130247534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).