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

C33H33N3O7 — CID 130269606

IUPAC(E)-3-(3,4,5-trimethoxyphenyl)-N-[[1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NCc2cc3c([nH]c4ccccc43)c(-c3cc(OC)c(OC)c(OC)c3)n2)cc(OC)c1OC
InChIInChI=1S/C33H33N3O7/c1-38-25-13-19(14-26(39-2)32(25)42-5)11-12-29(37)34-18-21-17-23-22-9-7-8-10-24(22)36-31(23)30(35-21)20-15-27(40-3)33(43-6)28(16-20)41-4/h7-17,36H,18H2,1-6H3,(H,34,37)/b12-11+
InChIKeyHZOGQPCHBYMRFM-VAWYXSNFSA-N
MW583.64 g/mol
LogP5.76
Rot. Bonds11

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

(E)-3-(3,4,5-trimethoxyphenyl)-N-[[1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide (PubChem CID 130269606) has the molecular formula C33H33N3O7 and a molecular weight of 583.64 g/mol. Its IUPAC name is (E)-3-(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-(3,4,5-trimethoxyphenyl)-N-[[1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide
PubChem CID130269606
Molecular FormulaC33H33N3O7
Molecular Weight583.64 g/mol
Exact Mass583.23
IUPAC Name(E)-3-(3,4,5-trimethoxyphenyl)-N-[[1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NCc2cc3c([nH]c4ccccc43)c(-c3cc(OC)c(OC)c(OC)c3)n2)cc(OC)c1OC
InChIInChI=1S/C33H33N3O7/c1-38-25-13-19(14-26(39-2)32(25)42-5)11-12-29(37)34-18-21-17-23-22-9-7-8-10-24(22)36-31(23)30(35-21)20-15-27(40-3)33(43-6)28(16-20)41-4/h7-17,36H,18H2,1-6H3,(H,34,37)/b12-11+
InChIKeyHZOGQPCHBYMRFM-VAWYXSNFSA-N
XLogP5.76
TPSA113.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.64
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-(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-(3,4,5-trimethoxyphenyl)-N-[[1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide (CID 130269606) is (E)-3-(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-(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-(3,4,5-trimethoxyphenyl)-N-[[1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide is COc1cc(/C=C/C(=O)NCc2cc3c([nH]c4ccccc43)c(-c3cc(OC)c(OC)c(OC)c3)n2)cc(OC)c1OC.
What is the InChIKey of (E)-3-(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 HZOGQPCHBYMRFM-VAWYXSNFSA-N. The full InChI is InChI=1S/C33H33N3O7/c1-38-25-13-19(14-26(39-2)32(25)42-5)11-12-29(37)34-18-21-17-23-22-9-7-8-10-24(22)36-31(23)30(35-21)20-15-27(40-3)33(43-6)28(16-20)41-4/h7-17,36H,18H2,1-6H3,(H,34,37)/b12-11+.
What are the key properties of (E)-3-(3,4,5-trimethoxyphenyl)-N-[[1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide?
(E)-3-(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 583.64 g/mol, XLogP of 5.76, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(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 130269606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).