(E)-3-(4-fluorophenyl)-N-[[1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide

C30H26FN3O4 — CID 130248699

IUPAC(E)-3-(4-fluorophenyl)-N-[[1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide
SMILESCOc1cc(-c2nc(CNC(=O)/C=C/c3ccc(F)cc3)cc3c2[nH]c2ccccc23)cc(OC)c1OC
InChIInChI=1S/C30H26FN3O4/c1-36-25-14-19(15-26(37-2)30(25)38-3)28-29-23(22-6-4-5-7-24(22)34-29)16-21(33-28)17-32-27(35)13-10-18-8-11-20(31)12-9-18/h4-16,34H,17H2,1-3H3,(H,32,35)/b13-10+
InChIKeyQFJGHYVPMGFZGE-JLHYYAGUSA-N
MW511.55 g/mol
LogP5.88
Rot. Bonds8

About (E)-3-(4-fluorophenyl)-N-[[1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide

(E)-3-(4-fluorophenyl)-N-[[1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide (PubChem CID 130248699) has the molecular formula C30H26FN3O4 and a molecular weight of 511.55 g/mol. Its IUPAC name is (E)-3-(4-fluorophenyl)-N-[[1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-fluorophenyl)-N-[[1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide
PubChem CID130248699
Molecular FormulaC30H26FN3O4
Molecular Weight511.55 g/mol
Exact Mass511.19
IUPAC Name(E)-3-(4-fluorophenyl)-N-[[1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide
SMILESCOc1cc(-c2nc(CNC(=O)/C=C/c3ccc(F)cc3)cc3c2[nH]c2ccccc23)cc(OC)c1OC
InChIInChI=1S/C30H26FN3O4/c1-36-25-14-19(15-26(37-2)30(25)38-3)28-29-23(22-6-4-5-7-24(22)34-29)16-21(33-28)17-32-27(35)13-10-18-8-11-20(31)12-9-18/h4-16,34H,17H2,1-3H3,(H,32,35)/b13-10+
InChIKeyQFJGHYVPMGFZGE-JLHYYAGUSA-N
XLogP5.88
TPSA85.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.55
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-fluorophenyl)-N-[[1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-fluorophenyl)-N-[[1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide (CID 130248699) is (E)-3-(4-fluorophenyl)-N-[[1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-fluorophenyl)-N-[[1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-fluorophenyl)-N-[[1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide is COc1cc(-c2nc(CNC(=O)/C=C/c3ccc(F)cc3)cc3c2[nH]c2ccccc23)cc(OC)c1OC.
What is the InChIKey of (E)-3-(4-fluorophenyl)-N-[[1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide?
The InChIKey is QFJGHYVPMGFZGE-JLHYYAGUSA-N. The full InChI is InChI=1S/C30H26FN3O4/c1-36-25-14-19(15-26(37-2)30(25)38-3)28-29-23(22-6-4-5-7-24(22)34-29)16-21(33-28)17-32-27(35)13-10-18-8-11-20(31)12-9-18/h4-16,34H,17H2,1-3H3,(H,32,35)/b13-10+.
What are the key properties of (E)-3-(4-fluorophenyl)-N-[[1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide?
(E)-3-(4-fluorophenyl)-N-[[1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide has a molecular weight of 511.55 g/mol, XLogP of 5.88, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-fluorophenyl)-N-[[1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide is sourced from PubChem (CID 130248699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).