2-[(2-hydroxy-3-methoxyphenyl)methyl]-5-phenylmethoxy-9H-pyrido[3,4-b]indol-1-one

C26H22N2O4 — CID 142042228

IUPAC2-[(2-hydroxy-3-methoxyphenyl)methyl]-5-phenylmethoxy-9H-pyrido[3,4-b]indol-1-one
SMILESCOc1cccc(Cn2ccc3c([nH]c4cccc(OCc5ccccc5)c43)c2=O)c1O
InChIInChI=1S/C26H22N2O4/c1-31-22-12-5-9-18(25(22)29)15-28-14-13-19-23-20(27-24(19)26(28)30)10-6-11-21(23)32-16-17-7-3-2-4-8-17/h2-14,27,29H,15-16H2,1H3
InChIKeyAWLNUVABXJGOMK-UHFFFAOYSA-N
MW426.47 g/mol
LogP4.82
Rot. Bonds6

About 2-[(2-hydroxy-3-methoxyphenyl)methyl]-5-phenylmethoxy-9H-pyrido[3,4-b]indol-1-one

2-[(2-hydroxy-3-methoxyphenyl)methyl]-5-phenylmethoxy-9H-pyrido[3,4-b]indol-1-one (PubChem CID 142042228) has the molecular formula C26H22N2O4 and a molecular weight of 426.47 g/mol. Its IUPAC name is 2-[(2-hydroxy-3-methoxyphenyl)methyl]-5-phenylmethoxy-9H-pyrido[3,4-b]indol-1-one.

Molecular Properties

Compound Name2-[(2-hydroxy-3-methoxyphenyl)methyl]-5-phenylmethoxy-9H-pyrido[3,4-b]indol-1-one
PubChem CID142042228
Molecular FormulaC26H22N2O4
Molecular Weight426.47 g/mol
Exact Mass426.16
IUPAC Name2-[(2-hydroxy-3-methoxyphenyl)methyl]-5-phenylmethoxy-9H-pyrido[3,4-b]indol-1-one
SMILESCOc1cccc(Cn2ccc3c([nH]c4cccc(OCc5ccccc5)c43)c2=O)c1O
InChIInChI=1S/C26H22N2O4/c1-31-22-12-5-9-18(25(22)29)15-28-14-13-19-23-20(27-24(19)26(28)30)10-6-11-21(23)32-16-17-7-3-2-4-8-17/h2-14,27,29H,15-16H2,1H3
InChIKeyAWLNUVABXJGOMK-UHFFFAOYSA-N
XLogP4.82
TPSA76.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-chloro-6-(1-oxo-5-phenylmethoxy-9H-pyrido[3,4-b]indol-2-yl)benzonitrile
CID 142042194
1-(3-hydroxy-4-phenylmethoxy-1H-indol-2-yl)ethanone
CID 67641963
(3-methyl-4-phenylmethoxy-1H-indol-2-yl)methanol
CID 154159403
1-[(2-methoxyphenyl)methyl]-2-oxopyridine-3-carboxylic acid
CID 22309095
13-methyl-5,21-bis(phenylmethoxy)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione
CID 11734329
1-(2-oxopropyl)-3-phenylmethoxypyridin-2-one
CID 135225818
methyl 2-phenyl-9-phenylmethoxy-5H-pyrido[3,2-b]indole-4-carboxylate
CID 66604014
1-(bromomethyl)-4-phenylmethoxyindole
CID 59096925
1-ethyl-4-phenylmethoxyindole
CID 24776902
2-(aminomethyl)-6-phenylmethoxyphenol
CID 117330545
N-(2-methoxy-5-methylphenyl)-2-(4-phenylmethoxyindol-1-yl)acetamide
CID 84573070
1-[6-[(2-methoxyphenyl)methylamino]hexyl]-2-methyl-3-phenylmethoxypyridin-4-one
CID 162663321

Frequently Asked Questions

What is the IUPAC name of 2-[(2-hydroxy-3-methoxyphenyl)methyl]-5-phenylmethoxy-9H-pyrido[3,4-b]indol-1-one?
The IUPAC name of 2-[(2-hydroxy-3-methoxyphenyl)methyl]-5-phenylmethoxy-9H-pyrido[3,4-b]indol-1-one (CID 142042228) is 2-[(2-hydroxy-3-methoxyphenyl)methyl]-5-phenylmethoxy-9H-pyrido[3,4-b]indol-1-one.
What is the SMILES notation for 2-[(2-hydroxy-3-methoxyphenyl)methyl]-5-phenylmethoxy-9H-pyrido[3,4-b]indol-1-one?
The canonical SMILES for 2-[(2-hydroxy-3-methoxyphenyl)methyl]-5-phenylmethoxy-9H-pyrido[3,4-b]indol-1-one is COc1cccc(Cn2ccc3c([nH]c4cccc(OCc5ccccc5)c43)c2=O)c1O.
What is the InChIKey of 2-[(2-hydroxy-3-methoxyphenyl)methyl]-5-phenylmethoxy-9H-pyrido[3,4-b]indol-1-one?
The InChIKey is AWLNUVABXJGOMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O4/c1-31-22-12-5-9-18(25(22)29)15-28-14-13-19-23-20(27-24(19)26(28)30)10-6-11-21(23)32-16-17-7-3-2-4-8-17/h2-14,27,29H,15-16H2,1H3.
What are the key properties of 2-[(2-hydroxy-3-methoxyphenyl)methyl]-5-phenylmethoxy-9H-pyrido[3,4-b]indol-1-one?
2-[(2-hydroxy-3-methoxyphenyl)methyl]-5-phenylmethoxy-9H-pyrido[3,4-b]indol-1-one has a molecular weight of 426.47 g/mol, XLogP of 4.82, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-hydroxy-3-methoxyphenyl)methyl]-5-phenylmethoxy-9H-pyrido[3,4-b]indol-1-one is sourced from PubChem (CID 142042228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).