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

C28H22FN3O3 — CID 130246834

IUPAC(E)-N-[[1-(3-fluorophenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NCc2cc3c([nH]c4ccccc43)c(-c3cccc(F)c3)n2)ccc1O
InChIInChI=1S/C28H22FN3O3/c1-35-25-13-17(9-11-24(25)33)10-12-26(34)30-16-20-15-22-21-7-2-3-8-23(21)32-28(22)27(31-20)18-5-4-6-19(29)14-18/h2-15,32-33H,16H2,1H3,(H,30,34)/b12-10+
InChIKeyYRYJYDGBFMXVFQ-ZRDIBKRKSA-N
MW467.50 g/mol
LogP5.57
Rot. Bonds6

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

(E)-N-[[1-(3-fluorophenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide (PubChem CID 130246834) has the molecular formula C28H22FN3O3 and a molecular weight of 467.50 g/mol. Its IUPAC name is (E)-N-[[1-(3-fluorophenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[1-(3-fluorophenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
PubChem CID130246834
Molecular FormulaC28H22FN3O3
Molecular Weight467.50 g/mol
Exact Mass467.16
IUPAC Name(E)-N-[[1-(3-fluorophenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NCc2cc3c([nH]c4ccccc43)c(-c3cccc(F)c3)n2)ccc1O
InChIInChI=1S/C28H22FN3O3/c1-35-25-13-17(9-11-24(25)33)10-12-26(34)30-16-20-15-22-21-7-2-3-8-23(21)32-28(22)27(31-20)18-5-4-6-19(29)14-18/h2-15,32-33H,16H2,1H3,(H,30,34)/b12-10+
InChIKeyYRYJYDGBFMXVFQ-ZRDIBKRKSA-N
XLogP5.57
TPSA87.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.50
LogP ≤ 55.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(4-hydroxy-3-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[[1-(3-fluorophenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide (CID 130246834) is (E)-N-[[1-(3-fluorophenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[[1-(3-fluorophenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[[1-(3-fluorophenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide is COc1cc(/C=C/C(=O)NCc2cc3c([nH]c4ccccc43)c(-c3cccc(F)c3)n2)ccc1O.
What is the InChIKey of (E)-N-[[1-(3-fluorophenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide?
The InChIKey is YRYJYDGBFMXVFQ-ZRDIBKRKSA-N. The full InChI is InChI=1S/C28H22FN3O3/c1-35-25-13-17(9-11-24(25)33)10-12-26(34)30-16-20-15-22-21-7-2-3-8-23(21)32-28(22)27(31-20)18-5-4-6-19(29)14-18/h2-15,32-33H,16H2,1H3,(H,30,34)/b12-10+.
What are the key properties of (E)-N-[[1-(3-fluorophenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide?
(E)-N-[[1-(3-fluorophenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide has a molecular weight of 467.50 g/mol, XLogP of 5.57, 6 rotatable bonds, 3 hydrogen bond donors, and 4 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-(4-hydroxy-3-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 130246834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).