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

C29H25N3O4 — CID 130247185

IUPAC(E)-3-(4-hydroxy-3-methoxyphenyl)-N-[[1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide
SMILESCOc1ccc(-c2nc(CNC(=O)/C=C/c3ccc(O)c(OC)c3)cc3c2[nH]c2ccccc23)cc1
InChIInChI=1S/C29H25N3O4/c1-35-21-11-9-19(10-12-21)28-29-23(22-5-3-4-6-24(22)32-29)16-20(31-28)17-30-27(34)14-8-18-7-13-25(33)26(15-18)36-2/h3-16,32-33H,17H2,1-2H3,(H,30,34)/b14-8+
InChIKeyQKDPAQHBSMJQIS-RIYZIHGNSA-N
MW479.54 g/mol
LogP5.44
Rot. Bonds7

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

(E)-3-(4-hydroxy-3-methoxyphenyl)-N-[[1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide (PubChem CID 130247185) has the molecular formula C29H25N3O4 and a molecular weight of 479.54 g/mol. Its IUPAC name is (E)-3-(4-hydroxy-3-methoxyphenyl)-N-[[1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-hydroxy-3-methoxyphenyl)-N-[[1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide
PubChem CID130247185
Molecular FormulaC29H25N3O4
Molecular Weight479.54 g/mol
Exact Mass479.18
IUPAC Name(E)-3-(4-hydroxy-3-methoxyphenyl)-N-[[1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide
SMILESCOc1ccc(-c2nc(CNC(=O)/C=C/c3ccc(O)c(OC)c3)cc3c2[nH]c2ccccc23)cc1
InChIInChI=1S/C29H25N3O4/c1-35-21-11-9-19(10-12-21)28-29-23(22-5-3-4-6-24(22)32-29)16-20(31-28)17-30-27(34)14-8-18-7-13-25(33)26(15-18)36-2/h3-16,32-33H,17H2,1-2H3,(H,30,34)/b14-8+
InChIKeyQKDPAQHBSMJQIS-RIYZIHGNSA-N
XLogP5.44
TPSA96.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.54
LogP ≤ 55.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(4-hydroxy-3-methoxyphenyl)-N-[[1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-hydroxy-3-methoxyphenyl)-N-[[1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide (CID 130247185) is (E)-3-(4-hydroxy-3-methoxyphenyl)-N-[[1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-hydroxy-3-methoxyphenyl)-N-[[1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-hydroxy-3-methoxyphenyl)-N-[[1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide is COc1ccc(-c2nc(CNC(=O)/C=C/c3ccc(O)c(OC)c3)cc3c2[nH]c2ccccc23)cc1.
What is the InChIKey of (E)-3-(4-hydroxy-3-methoxyphenyl)-N-[[1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide?
The InChIKey is QKDPAQHBSMJQIS-RIYZIHGNSA-N. The full InChI is InChI=1S/C29H25N3O4/c1-35-21-11-9-19(10-12-21)28-29-23(22-5-3-4-6-24(22)32-29)16-20(31-28)17-30-27(34)14-8-18-7-13-25(33)26(15-18)36-2/h3-16,32-33H,17H2,1-2H3,(H,30,34)/b14-8+.
What are the key properties of (E)-3-(4-hydroxy-3-methoxyphenyl)-N-[[1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide?
(E)-3-(4-hydroxy-3-methoxyphenyl)-N-[[1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide has a molecular weight of 479.54 g/mol, XLogP of 5.44, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-hydroxy-3-methoxyphenyl)-N-[[1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide is sourced from PubChem (CID 130247185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).