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

C31H29N3O5 — CID 130247663

IUPAC(E)-N-[[1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(-c2nc(CNC(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)cc3c2[nH]c2ccccc23)cc1
InChIInChI=1S/C31H29N3O5/c1-36-22-12-10-20(11-13-22)29-30-24(23-7-5-6-8-25(23)34-30)17-21(33-29)18-32-28(35)14-9-19-15-26(37-2)31(39-4)27(16-19)38-3/h5-17,34H,18H2,1-4H3,(H,32,35)/b14-9+
InChIKeyIBDWVZIYWRPAFQ-NTEUORMPSA-N
MW523.59 g/mol
LogP5.75
Rot. Bonds9

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

(E)-N-[[1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (PubChem CID 130247663) has the molecular formula C31H29N3O5 and a molecular weight of 523.59 g/mol. Its IUPAC name is (E)-N-[[1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
PubChem CID130247663
Molecular FormulaC31H29N3O5
Molecular Weight523.59 g/mol
Exact Mass523.21
IUPAC Name(E)-N-[[1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(-c2nc(CNC(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)cc3c2[nH]c2ccccc23)cc1
InChIInChI=1S/C31H29N3O5/c1-36-22-12-10-20(11-13-22)29-30-24(23-7-5-6-8-25(23)34-30)17-21(33-29)18-32-28(35)14-9-19-15-26(37-2)31(39-4)27(16-19)38-3/h5-17,34H,18H2,1-4H3,(H,32,35)/b14-9+
InChIKeyIBDWVZIYWRPAFQ-NTEUORMPSA-N
XLogP5.75
TPSA94.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.59
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[[1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (CID 130247663) is (E)-N-[[1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[[1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[[1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is COc1ccc(-c2nc(CNC(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)cc3c2[nH]c2ccccc23)cc1.
What is the InChIKey of (E)-N-[[1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The InChIKey is IBDWVZIYWRPAFQ-NTEUORMPSA-N. The full InChI is InChI=1S/C31H29N3O5/c1-36-22-12-10-20(11-13-22)29-30-24(23-7-5-6-8-25(23)34-30)17-21(33-29)18-32-28(35)14-9-19-15-26(37-2)31(39-4)27(16-19)38-3/h5-17,34H,18H2,1-4H3,(H,32,35)/b14-9+.
What are the key properties of (E)-N-[[1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
(E)-N-[[1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide has a molecular weight of 523.59 g/mol, XLogP of 5.75, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 130247663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).