6-[(2-fluorophenyl)methoxy]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid

C21H17FN2O4 — CID 21462952

IUPAC6-[(2-fluorophenyl)methoxy]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid
SMILESCOCc1c(C(=O)O)ncc2[nH]c3ccc(OCc4ccccc4F)cc3c12
InChIInChI=1S/C21H17FN2O4/c1-27-11-15-19-14-8-13(28-10-12-4-2-3-5-16(12)22)6-7-17(14)24-18(19)9-23-20(15)21(25)26/h2-9,24H,10-11H2,1H3,(H,25,26)
InChIKeyIVEVGHGKEXMWEZ-UHFFFAOYSA-N
MW380.38 g/mol
LogP4.28
Rot. Bonds6

About 6-[(2-fluorophenyl)methoxy]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid

6-[(2-fluorophenyl)methoxy]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid (PubChem CID 21462952) has the molecular formula C21H17FN2O4 and a molecular weight of 380.38 g/mol. Its IUPAC name is 6-[(2-fluorophenyl)methoxy]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid.

Molecular Properties

Compound Name6-[(2-fluorophenyl)methoxy]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid
PubChem CID21462952
Molecular FormulaC21H17FN2O4
Molecular Weight380.38 g/mol
Exact Mass380.12
IUPAC Name6-[(2-fluorophenyl)methoxy]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid
SMILESCOCc1c(C(=O)O)ncc2[nH]c3ccc(OCc4ccccc4F)cc3c12
InChIInChI=1S/C21H17FN2O4/c1-27-11-15-19-14-8-13(28-10-12-4-2-3-5-16(12)22)6-7-17(14)24-18(19)9-23-20(15)21(25)26/h2-9,24H,10-11H2,1H3,(H,25,26)
InChIKeyIVEVGHGKEXMWEZ-UHFFFAOYSA-N
XLogP4.28
TPSA84.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.38
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-[(2-fluorophenyl)methoxy]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid with MolForge

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Related Compounds

4-(methoxymethyl)-6-phenoxy-9H-pyrido[3,4-b]indole-3-carboxylic acid
CID 23039420
4-(methoxymethyl)-6-[(3-methylphenyl)methoxy]-9H-pyrido[3,4-b]indole-3-carboxylic acid
CID 21462944
6-[(3-cyanophenyl)methoxy]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid
CID 21462939
2,3-dihydroxypropyl 4-(methoxymethyl)-6-phenylmethoxy-9H-pyrido[3,4-b]indole-3-carboxylate
CID 18963822
6-[4-(diethylsulfamoyl)phenoxy]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid
CID 23039425
N-ethyl-6-(2-(18F)fluoroethoxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxamide
CID 25156743
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
ethyl 6-(4-fluorophenyl)-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate
CID 177138867
ethyl 6-[2-(dimethylamino)ethoxy]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate;molecular hydrogen
CID 177138880
ethyl 4-(methoxymethyl)-6-[(4-nitrophenyl)methoxy]-9H-pyrido[3,4-b]indole-3-carboxylate
CID 13392802
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 4-(methoxymethyl)-6-phenylmethoxy-9H-pyrido[3,4-b]indole-3-carboxylate
CID 18963810
4-(methoxymethyl)-6-methyl-9H-pyrido[3,4-b]indole-3-carboxamide
CID 177138853

Frequently Asked Questions

What is the IUPAC name of 6-[(2-fluorophenyl)methoxy]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid?
The IUPAC name of 6-[(2-fluorophenyl)methoxy]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid (CID 21462952) is 6-[(2-fluorophenyl)methoxy]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid.
What is the SMILES notation for 6-[(2-fluorophenyl)methoxy]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid?
The canonical SMILES for 6-[(2-fluorophenyl)methoxy]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid is COCc1c(C(=O)O)ncc2[nH]c3ccc(OCc4ccccc4F)cc3c12.
What is the InChIKey of 6-[(2-fluorophenyl)methoxy]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid?
The InChIKey is IVEVGHGKEXMWEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN2O4/c1-27-11-15-19-14-8-13(28-10-12-4-2-3-5-16(12)22)6-7-17(14)24-18(19)9-23-20(15)21(25)26/h2-9,24H,10-11H2,1H3,(H,25,26).
What are the key properties of 6-[(2-fluorophenyl)methoxy]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid?
6-[(2-fluorophenyl)methoxy]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid has a molecular weight of 380.38 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-fluorophenyl)methoxy]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid is sourced from PubChem (CID 21462952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).