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

C32H31N3O6 — CID 130247512

IUPAC(E)-3-(2,5-dimethoxyphenyl)-N-[[1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide
SMILESCOc1ccc(OC)c(/C=C/C(=O)NCc2cc3c([nH]c4ccccc43)c(-c3cc(OC)c(OC)c(OC)c3)n2)c1
InChIInChI=1S/C32H31N3O6/c1-37-22-11-12-26(38-2)19(14-22)10-13-29(36)33-18-21-17-24-23-8-6-7-9-25(23)35-31(24)30(34-21)20-15-27(39-3)32(41-5)28(16-20)40-4/h6-17,35H,18H2,1-5H3,(H,33,36)/b13-10+
InChIKeyORGWPNPXVIXVSO-JLHYYAGUSA-N
MW553.62 g/mol
LogP5.76
Rot. Bonds10

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

(E)-3-(2,5-dimethoxyphenyl)-N-[[1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide (PubChem CID 130247512) has the molecular formula C32H31N3O6 and a molecular weight of 553.62 g/mol. Its IUPAC name is (E)-3-(2,5-dimethoxyphenyl)-N-[[1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2,5-dimethoxyphenyl)-N-[[1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide
PubChem CID130247512
Molecular FormulaC32H31N3O6
Molecular Weight553.62 g/mol
Exact Mass553.22
IUPAC Name(E)-3-(2,5-dimethoxyphenyl)-N-[[1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide
SMILESCOc1ccc(OC)c(/C=C/C(=O)NCc2cc3c([nH]c4ccccc43)c(-c3cc(OC)c(OC)c(OC)c3)n2)c1
InChIInChI=1S/C32H31N3O6/c1-37-22-11-12-26(38-2)19(14-22)10-13-29(36)33-18-21-17-24-23-8-6-7-9-25(23)35-31(24)30(34-21)20-15-27(39-3)32(41-5)28(16-20)40-4/h6-17,35H,18H2,1-5H3,(H,33,36)/b13-10+
InChIKeyORGWPNPXVIXVSO-JLHYYAGUSA-N
XLogP5.76
TPSA103.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.62
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

TG4-155
CID 5886965
N-hydroxy-4-[[[1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]amino]methyl]benzamide
CID 145979841
6-chloro-1-(2,4,5-trimethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride
CID 168294634
(E)-N-(2-(2-(Trifluoromethyl)-1H-indol-1-yl)ethyl)-3-(3,4,5-trimethoxyphenyl)acrylamide
CID 71499384
(E)-N-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 71499415
(E)-3-(3,4-dimethoxyphenyl)-N-[2-(2-methyl-1H-indol-3-yl)ethyl]prop-2-enamide
CID 71499416
(E)-N-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 71499417
(E)-3-(3-hydroxyphenyl)-N-[[1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide
CID 130246825
(E)-N-[[1-(3-fluorophenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
CID 130246834
(E)-3-(3,5-difluorophenyl)-N-[[1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide
CID 130246877
(E)-3-(4-hydroxy-3-methoxyphenyl)-N-[[1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide
CID 130247185
(E)-3-(4-chlorophenyl)-N-[[1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide
CID 130247501

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,5-dimethoxyphenyl)-N-[[1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-(2,5-dimethoxyphenyl)-N-[[1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide (CID 130247512) is (E)-3-(2,5-dimethoxyphenyl)-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-(2,5-dimethoxyphenyl)-N-[[1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2,5-dimethoxyphenyl)-N-[[1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide is COc1ccc(OC)c(/C=C/C(=O)NCc2cc3c([nH]c4ccccc43)c(-c3cc(OC)c(OC)c(OC)c3)n2)c1.
What is the InChIKey of (E)-3-(2,5-dimethoxyphenyl)-N-[[1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide?
The InChIKey is ORGWPNPXVIXVSO-JLHYYAGUSA-N. The full InChI is InChI=1S/C32H31N3O6/c1-37-22-11-12-26(38-2)19(14-22)10-13-29(36)33-18-21-17-24-23-8-6-7-9-25(23)35-31(24)30(34-21)20-15-27(39-3)32(41-5)28(16-20)40-4/h6-17,35H,18H2,1-5H3,(H,33,36)/b13-10+.
What are the key properties of (E)-3-(2,5-dimethoxyphenyl)-N-[[1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide?
(E)-3-(2,5-dimethoxyphenyl)-N-[[1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide has a molecular weight of 553.62 g/mol, XLogP of 5.76, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,5-dimethoxyphenyl)-N-[[1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide is sourced from PubChem (CID 130247512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).