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

C29H25N3O5 — CID 130247474

IUPAC(E)-3-(4-hydroxy-3-methoxyphenyl)-N-[[9-(4-hydroxy-3-methoxyphenyl)pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NCc2cc3c4ccccc4n(-c4ccc(O)c(OC)c4)c3cn2)ccc1O
InChIInChI=1S/C29H25N3O5/c1-36-27-13-18(7-10-25(27)33)8-12-29(35)31-16-19-14-22-21-5-3-4-6-23(21)32(24(22)17-30-19)20-9-11-26(34)28(15-20)37-2/h3-15,17,33-34H,16H2,1-2H3,(H,31,35)/b12-8+
InChIKeyCWVBREXIHSQLIX-XYOKQWHBSA-N
MW495.54 g/mol
LogP4.94
Rot. Bonds7

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

(E)-3-(4-hydroxy-3-methoxyphenyl)-N-[[9-(4-hydroxy-3-methoxyphenyl)pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide (PubChem CID 130247474) has the molecular formula C29H25N3O5 and a molecular weight of 495.54 g/mol. Its IUPAC name is (E)-3-(4-hydroxy-3-methoxyphenyl)-N-[[9-(4-hydroxy-3-methoxyphenyl)pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-hydroxy-3-methoxyphenyl)-N-[[9-(4-hydroxy-3-methoxyphenyl)pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide
PubChem CID130247474
Molecular FormulaC29H25N3O5
Molecular Weight495.54 g/mol
Exact Mass495.18
IUPAC Name(E)-3-(4-hydroxy-3-methoxyphenyl)-N-[[9-(4-hydroxy-3-methoxyphenyl)pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NCc2cc3c4ccccc4n(-c4ccc(O)c(OC)c4)c3cn2)ccc1O
InChIInChI=1S/C29H25N3O5/c1-36-27-13-18(7-10-25(27)33)8-12-29(35)31-16-19-14-22-21-5-3-4-6-23(21)32(24(22)17-30-19)20-9-11-26(34)28(15-20)37-2/h3-15,17,33-34H,16H2,1-2H3,(H,31,35)/b12-8+
InChIKeyCWVBREXIHSQLIX-XYOKQWHBSA-N
XLogP4.94
TPSA105.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.54
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[[9-(3-fluorophenyl)pyrido[3,4-b]indol-3-yl]methyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 130247882
(E)-N-[[9-(3,5-difluorophenyl)pyrido[3,4-b]indol-3-yl]methyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 130247519
(E)-N-[[9-[4-(trifluoromethyl)phenyl]pyrido[3,4-b]indol-3-yl]methyl]-3-(3,4,5-trihydroxyphenyl)prop-2-enamide
CID 130247832
(E)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]ethyl]prop-2-enamide
CID 23625459
(E)-N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
CID 134201776
(1E,4E)-1-(9-ethylcarbazol-3-yl)-5-(4-hydroxy-3-methoxyphenyl)penta-1,4-dien-3-one
CID 89057721
(E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(4-hydroxyphenyl)prop-2-enamide
CID 66805144
(2E,4E)-N-benzyl-5-(3,4-dihydroxyphenyl)penta-2,4-dienamide;(2E,4E)-N-benzyl-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienamide
CID 158517150
(E)-N-hydroxy-3-[4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl]prop-2-enamide
CID 177379694
benzene;(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 174945129
(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
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 969516

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-hydroxy-3-methoxyphenyl)-N-[[9-(4-hydroxy-3-methoxyphenyl)pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-hydroxy-3-methoxyphenyl)-N-[[9-(4-hydroxy-3-methoxyphenyl)pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide (CID 130247474) is (E)-3-(4-hydroxy-3-methoxyphenyl)-N-[[9-(4-hydroxy-3-methoxyphenyl)pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-hydroxy-3-methoxyphenyl)-N-[[9-(4-hydroxy-3-methoxyphenyl)pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-hydroxy-3-methoxyphenyl)-N-[[9-(4-hydroxy-3-methoxyphenyl)pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide is COc1cc(/C=C/C(=O)NCc2cc3c4ccccc4n(-c4ccc(O)c(OC)c4)c3cn2)ccc1O.
What is the InChIKey of (E)-3-(4-hydroxy-3-methoxyphenyl)-N-[[9-(4-hydroxy-3-methoxyphenyl)pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide?
The InChIKey is CWVBREXIHSQLIX-XYOKQWHBSA-N. The full InChI is InChI=1S/C29H25N3O5/c1-36-27-13-18(7-10-25(27)33)8-12-29(35)31-16-19-14-22-21-5-3-4-6-23(21)32(24(22)17-30-19)20-9-11-26(34)28(15-20)37-2/h3-15,17,33-34H,16H2,1-2H3,(H,31,35)/b12-8+.
What are the key properties of (E)-3-(4-hydroxy-3-methoxyphenyl)-N-[[9-(4-hydroxy-3-methoxyphenyl)pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide?
(E)-3-(4-hydroxy-3-methoxyphenyl)-N-[[9-(4-hydroxy-3-methoxyphenyl)pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide has a molecular weight of 495.54 g/mol, XLogP of 4.94, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-hydroxy-3-methoxyphenyl)-N-[[9-(4-hydroxy-3-methoxyphenyl)pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide is sourced from PubChem (CID 130247474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).