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

C30H27N3O5 — CID 130247806

IUPAC(E)-3-(3-hydroxyphenyl)-N-[[1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide
SMILESCOc1cc(-c2nc(CNC(=O)/C=C/c3cccc(O)c3)cc3c2[nH]c2ccccc23)cc(OC)c1OC
InChIInChI=1S/C30H27N3O5/c1-36-25-14-19(15-26(37-2)30(25)38-3)28-29-23(22-9-4-5-10-24(22)33-29)16-20(32-28)17-31-27(35)12-11-18-7-6-8-21(34)13-18/h4-16,33-34H,17H2,1-3H3,(H,31,35)/b12-11+
InChIKeyWERTVCAOCVOSNG-VAWYXSNFSA-N
MW509.56 g/mol
LogP5.44
Rot. Bonds8

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

(E)-3-(3-hydroxyphenyl)-N-[[1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide (PubChem CID 130247806) has the molecular formula C30H27N3O5 and a molecular weight of 509.56 g/mol. Its IUPAC name is (E)-3-(3-hydroxyphenyl)-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-hydroxyphenyl)-N-[[1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide
PubChem CID130247806
Molecular FormulaC30H27N3O5
Molecular Weight509.56 g/mol
Exact Mass509.20
IUPAC Name(E)-3-(3-hydroxyphenyl)-N-[[1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide
SMILESCOc1cc(-c2nc(CNC(=O)/C=C/c3cccc(O)c3)cc3c2[nH]c2ccccc23)cc(OC)c1OC
InChIInChI=1S/C30H27N3O5/c1-36-25-14-19(15-26(37-2)30(25)38-3)28-29-23(22-9-4-5-10-24(22)33-29)16-20(32-28)17-31-27(35)12-11-18-7-6-8-21(34)13-18/h4-16,33-34H,17H2,1-3H3,(H,31,35)/b12-11+
InChIKeyWERTVCAOCVOSNG-VAWYXSNFSA-N
XLogP5.44
TPSA105.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.56
LogP ≤ 55.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 442159
N-hydroxy-4-[[[1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]amino]methyl]benzamide
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CID 3450531
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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-hydroxyphenyl)-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-hydroxyphenyl)-N-[[1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide (CID 130247806) is (E)-3-(3-hydroxyphenyl)-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-hydroxyphenyl)-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-hydroxyphenyl)-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/c3cccc(O)c3)cc3c2[nH]c2ccccc23)cc(OC)c1OC.
What is the InChIKey of (E)-3-(3-hydroxyphenyl)-N-[[1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide?
The InChIKey is WERTVCAOCVOSNG-VAWYXSNFSA-N. The full InChI is InChI=1S/C30H27N3O5/c1-36-25-14-19(15-26(37-2)30(25)38-3)28-29-23(22-9-4-5-10-24(22)33-29)16-20(32-28)17-31-27(35)12-11-18-7-6-8-21(34)13-18/h4-16,33-34H,17H2,1-3H3,(H,31,35)/b12-11+.
What are the key properties of (E)-3-(3-hydroxyphenyl)-N-[[1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide?
(E)-3-(3-hydroxyphenyl)-N-[[1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide has a molecular weight of 509.56 g/mol, XLogP of 5.44, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-hydroxyphenyl)-N-[[1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide is sourced from PubChem (CID 130247806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).