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

C40H39N3O8 — CID 155552426

IUPAC(E)-3-(4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)-N-[[1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide
SMILESCOc1ccc(/C=C(/C(=O)NCc2cc3c([nH]c4ccccc43)c(-c3cc(OC)c(OC)c(OC)c3)n2)c2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C40H39N3O8/c1-45-27-14-12-23(13-15-27)16-29(24-17-32(46-2)38(50-6)33(18-24)47-3)40(44)41-22-26-21-30-28-10-8-9-11-31(28)43-37(30)36(42-26)25-19-34(48-4)39(51-7)35(20-25)49-5/h8-21,43H,22H2,1-7H3,(H,41,44)/b29-16+
InChIKeyKHJINFOJSBEIOQ-MUFRIFMGSA-N
MW689.77 g/mol
LogP7.30
Rot. Bonds13

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

(E)-3-(4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)-N-[[1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide (PubChem CID 155552426) has the molecular formula C40H39N3O8 and a molecular weight of 689.77 g/mol. Its IUPAC name is (E)-3-(4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)-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-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)-N-[[1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide
PubChem CID155552426
Molecular FormulaC40H39N3O8
Molecular Weight689.77 g/mol
Exact Mass689.27
IUPAC Name(E)-3-(4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)-N-[[1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide
SMILESCOc1ccc(/C=C(/C(=O)NCc2cc3c([nH]c4ccccc43)c(-c3cc(OC)c(OC)c(OC)c3)n2)c2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C40H39N3O8/c1-45-27-14-12-23(13-15-27)16-29(24-17-32(46-2)38(50-6)33(18-24)47-3)40(44)41-22-26-21-30-28-10-8-9-11-31(28)43-37(30)36(42-26)25-19-34(48-4)39(51-7)35(20-25)49-5/h8-21,43H,22H2,1-7H3,(H,41,44)/b29-16+
InChIKeyKHJINFOJSBEIOQ-MUFRIFMGSA-N
XLogP7.30
TPSA122.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.77
LogP ≤ 57.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Related Compounds

3-[(1E)-3-[[1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methylamino]buta-1,3-dienyl]phenol
CID 130269600
(E)-N-[[1-(4-hydroxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 137243933
(E)-N-[[1-[4-(trifluoromethyl)phenyl]-9H-pyrido[3,4-b]indol-3-yl]methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 130247495
(E)-N-[[1-(4-hydroxy-3-methoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]-3-(3,4,5-trihydroxyphenyl)prop-2-enamide
CID 137243907
prop-2-enyl N-[[1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]carbamodithioate
CID 122185839
(E)-4-(4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)but-3-en-2-one
CID 53329969
3-(6-methoxy-1H-benzimidazol-2-yl)-1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indole
CID 155806851
(E)-1-thiophen-2-yl-3-[1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]prop-2-en-1-one
CID 155545497
(E)-3-(4-methoxyphenyl)-2-phenyl-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 46226736
(E)-3-(3-hydroxyphenyl)-N-[[1-(4-hydroxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide
CID 137243925
(Z)-3-(4-methoxyphenyl)-2-phenyl-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 749217
(E)-N-[(2-ethoxyphenyl)methyl]-3-(4-methoxyphenyl)-2-phenylprop-2-enamide
CID 28576235

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)-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-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)-N-[[1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide (CID 155552426) is (E)-3-(4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)-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-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)-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-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)-N-[[1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide is COc1ccc(/C=C(/C(=O)NCc2cc3c([nH]c4ccccc43)c(-c3cc(OC)c(OC)c(OC)c3)n2)c2cc(OC)c(OC)c(OC)c2)cc1.
What is the InChIKey of (E)-3-(4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)-N-[[1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide?
The InChIKey is KHJINFOJSBEIOQ-MUFRIFMGSA-N. The full InChI is InChI=1S/C40H39N3O8/c1-45-27-14-12-23(13-15-27)16-29(24-17-32(46-2)38(50-6)33(18-24)47-3)40(44)41-22-26-21-30-28-10-8-9-11-31(28)43-37(30)36(42-26)25-19-34(48-4)39(51-7)35(20-25)49-5/h8-21,43H,22H2,1-7H3,(H,41,44)/b29-16+.
What are the key properties of (E)-3-(4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)-N-[[1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide?
(E)-3-(4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)-N-[[1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide has a molecular weight of 689.77 g/mol, XLogP of 7.30, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)-N-[[1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide is sourced from PubChem (CID 155552426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).