4-(methoxymethyl)-6-[(3-methylphenyl)methoxy]-9H-pyrido[3,4-b]indole-3-carboxylic acid

C22H20N2O4 — CID 21462944

IUPAC4-(methoxymethyl)-6-[(3-methylphenyl)methoxy]-9H-pyrido[3,4-b]indole-3-carboxylic acid
SMILESCOCc1c(C(=O)O)ncc2[nH]c3ccc(OCc4cccc(C)c4)cc3c12
InChIInChI=1S/C22H20N2O4/c1-13-4-3-5-14(8-13)11-28-15-6-7-18-16(9-15)20-17(12-27-2)21(22(25)26)23-10-19(20)24-18/h3-10,24H,11-12H2,1-2H3,(H,25,26)
InChIKeyRMZIRXIXFVJGEG-UHFFFAOYSA-N
MW376.41 g/mol
LogP4.45
Rot. Bonds6

About 4-(methoxymethyl)-6-[(3-methylphenyl)methoxy]-9H-pyrido[3,4-b]indole-3-carboxylic acid

4-(methoxymethyl)-6-[(3-methylphenyl)methoxy]-9H-pyrido[3,4-b]indole-3-carboxylic acid (PubChem CID 21462944) has the molecular formula C22H20N2O4 and a molecular weight of 376.41 g/mol. Its IUPAC name is 4-(methoxymethyl)-6-[(3-methylphenyl)methoxy]-9H-pyrido[3,4-b]indole-3-carboxylic acid.

Molecular Properties

Compound Name4-(methoxymethyl)-6-[(3-methylphenyl)methoxy]-9H-pyrido[3,4-b]indole-3-carboxylic acid
PubChem CID21462944
Molecular FormulaC22H20N2O4
Molecular Weight376.41 g/mol
Exact Mass376.14
IUPAC Name4-(methoxymethyl)-6-[(3-methylphenyl)methoxy]-9H-pyrido[3,4-b]indole-3-carboxylic acid
SMILESCOCc1c(C(=O)O)ncc2[nH]c3ccc(OCc4cccc(C)c4)cc3c12
InChIInChI=1S/C22H20N2O4/c1-13-4-3-5-14(8-13)11-28-15-6-7-18-16(9-15)20-17(12-27-2)21(22(25)26)23-10-19(20)24-18/h3-10,24H,11-12H2,1-2H3,(H,25,26)
InChIKeyRMZIRXIXFVJGEG-UHFFFAOYSA-N
XLogP4.45
TPSA84.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-[(3-cyanophenyl)methoxy]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid
CID 21462939
propan-2-yl 4-(methoxymethyl)-6-[(3-methylphenyl)methoxy]-9H-pyrido[3,4-b]indole-3-carboxylate;propan-2-yl 4-(methoxymethyl)-6-[(4-methylphenyl)methoxy]-9H-pyrido[3,4-b]indole-3-carboxylate
CID 158639288
4-(methoxymethyl)-6-phenoxy-9H-pyrido[3,4-b]indole-3-carboxylic acid
CID 23039420
6-[(2-fluorophenyl)methoxy]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid
CID 21462952
2,3-dihydroxypropyl 4-(methoxymethyl)-6-phenylmethoxy-9H-pyrido[3,4-b]indole-3-carboxylate
CID 18963822
ethyl 4-(methoxymethyl)-6-[(4-nitrophenyl)methoxy]-9H-pyrido[3,4-b]indole-3-carboxylate
CID 13392802
6-[4-(diethylsulfamoyl)phenoxy]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid
CID 23039425
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 4-(methoxymethyl)-6-phenylmethoxy-9H-pyrido[3,4-b]indole-3-carboxylate
CID 18963810
[6-[(3-chlorophenyl)methoxy]-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl] propan-2-yl carbonate
CID 67938701
propan-2-yl 4-(methoxymethyl)-5-[(3-methylphenyl)methoxy]-9H-pyrido[3,4-b]indole-3-carboxylate
CID 54216996
ethyl 3-[4-(methoxymethyl)-6-phenylmethoxy-9H-pyrido[3,4-b]indol-3-yl]-1,2-oxazole-5-carboxylate
CID 14372941
N-ethyl-6-(2-(18F)fluoroethoxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxamide
CID 25156743

Frequently Asked Questions

What is the IUPAC name of 4-(methoxymethyl)-6-[(3-methylphenyl)methoxy]-9H-pyrido[3,4-b]indole-3-carboxylic acid?
The IUPAC name of 4-(methoxymethyl)-6-[(3-methylphenyl)methoxy]-9H-pyrido[3,4-b]indole-3-carboxylic acid (CID 21462944) is 4-(methoxymethyl)-6-[(3-methylphenyl)methoxy]-9H-pyrido[3,4-b]indole-3-carboxylic acid.
What is the SMILES notation for 4-(methoxymethyl)-6-[(3-methylphenyl)methoxy]-9H-pyrido[3,4-b]indole-3-carboxylic acid?
The canonical SMILES for 4-(methoxymethyl)-6-[(3-methylphenyl)methoxy]-9H-pyrido[3,4-b]indole-3-carboxylic acid is COCc1c(C(=O)O)ncc2[nH]c3ccc(OCc4cccc(C)c4)cc3c12.
What is the InChIKey of 4-(methoxymethyl)-6-[(3-methylphenyl)methoxy]-9H-pyrido[3,4-b]indole-3-carboxylic acid?
The InChIKey is RMZIRXIXFVJGEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O4/c1-13-4-3-5-14(8-13)11-28-15-6-7-18-16(9-15)20-17(12-27-2)21(22(25)26)23-10-19(20)24-18/h3-10,24H,11-12H2,1-2H3,(H,25,26).
What are the key properties of 4-(methoxymethyl)-6-[(3-methylphenyl)methoxy]-9H-pyrido[3,4-b]indole-3-carboxylic acid?
4-(methoxymethyl)-6-[(3-methylphenyl)methoxy]-9H-pyrido[3,4-b]indole-3-carboxylic acid has a molecular weight of 376.41 g/mol, XLogP of 4.45, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methoxymethyl)-6-[(3-methylphenyl)methoxy]-9H-pyrido[3,4-b]indole-3-carboxylic acid is sourced from PubChem (CID 21462944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).