4-(methoxymethyl)-5-phenoxy-9H-pyrido[3,4-b]indole-3-carboxylic acid

C20H16N2O4 — CID 23039441

IUPAC4-(methoxymethyl)-5-phenoxy-9H-pyrido[3,4-b]indole-3-carboxylic acid
SMILESCOCc1c(C(=O)O)ncc2[nH]c3cccc(Oc4ccccc4)c3c12
InChIInChI=1S/C20H16N2O4/c1-25-11-13-17-15(10-21-19(13)20(23)24)22-14-8-5-9-16(18(14)17)26-12-6-3-2-4-7-12/h2-10,22H,11H2,1H3,(H,23,24)
InChIKeyTVSKYJRBXUZJCU-UHFFFAOYSA-N
MW348.36 g/mol
LogP4.35
Rot. Bonds5

About 4-(methoxymethyl)-5-phenoxy-9H-pyrido[3,4-b]indole-3-carboxylic acid

4-(methoxymethyl)-5-phenoxy-9H-pyrido[3,4-b]indole-3-carboxylic acid (PubChem CID 23039441) has the molecular formula C20H16N2O4 and a molecular weight of 348.36 g/mol. Its IUPAC name is 4-(methoxymethyl)-5-phenoxy-9H-pyrido[3,4-b]indole-3-carboxylic acid.

Molecular Properties

Compound Name4-(methoxymethyl)-5-phenoxy-9H-pyrido[3,4-b]indole-3-carboxylic acid
PubChem CID23039441
Molecular FormulaC20H16N2O4
Molecular Weight348.36 g/mol
Exact Mass348.11
IUPAC Name4-(methoxymethyl)-5-phenoxy-9H-pyrido[3,4-b]indole-3-carboxylic acid
SMILESCOCc1c(C(=O)O)ncc2[nH]c3cccc(Oc4ccccc4)c3c12
InChIInChI=1S/C20H16N2O4/c1-25-11-13-17-15(10-21-19(13)20(23)24)22-14-8-5-9-16(18(14)17)26-12-6-3-2-4-7-12/h2-10,22H,11H2,1H3,(H,23,24)
InChIKeyTVSKYJRBXUZJCU-UHFFFAOYSA-N
XLogP4.35
TPSA84.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[5-(4-chlorophenoxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl] hydrogen carbonate
CID 67871766
4-(methoxymethyl)-6-phenoxy-9H-pyrido[3,4-b]indole-3-carboxylic acid
CID 23039420
[5-(4-chlorophenoxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl]-cyclopropylmethanone
CID 19787964
propan-2-yl 4-(methoxymethyl)-5-propan-2-yloxy-9H-pyrido[3,4-b]indole-3-carboxylate
CID 177138888
ethyl 5-(5-ethoxycarbonylfuran-2-yl)oxy-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate
CID 54333998
5-(4-chlorophenoxy)-4-(methoxymethyl)-3-methyl-9H-pyrido[3,4-b]indole
CID 56620845
ethyl 5-cyclobutyloxy-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate
CID 14456193
ethyl 5-[(4-fluorophenyl)methoxy]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate
CID 13392780
ethyl 5-(cyclohexylmethoxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate
CID 14456197
propan-2-yl 4-(methoxymethyl)-5-[(3-methylphenyl)methoxy]-9H-pyrido[3,4-b]indole-3-carboxylate
CID 54216996
propan-2-yl 5-[(3-fluorophenyl)methoxy]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate
CID 54499401
ethyl 4-(methoxymethyl)-5-[[3-(trifluoromethyl)phenyl]methoxy]-9H-pyrido[3,4-b]indole-3-carboxylate
CID 13392789

Frequently Asked Questions

What is the IUPAC name of 4-(methoxymethyl)-5-phenoxy-9H-pyrido[3,4-b]indole-3-carboxylic acid?
The IUPAC name of 4-(methoxymethyl)-5-phenoxy-9H-pyrido[3,4-b]indole-3-carboxylic acid (CID 23039441) is 4-(methoxymethyl)-5-phenoxy-9H-pyrido[3,4-b]indole-3-carboxylic acid.
What is the SMILES notation for 4-(methoxymethyl)-5-phenoxy-9H-pyrido[3,4-b]indole-3-carboxylic acid?
The canonical SMILES for 4-(methoxymethyl)-5-phenoxy-9H-pyrido[3,4-b]indole-3-carboxylic acid is COCc1c(C(=O)O)ncc2[nH]c3cccc(Oc4ccccc4)c3c12.
What is the InChIKey of 4-(methoxymethyl)-5-phenoxy-9H-pyrido[3,4-b]indole-3-carboxylic acid?
The InChIKey is TVSKYJRBXUZJCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O4/c1-25-11-13-17-15(10-21-19(13)20(23)24)22-14-8-5-9-16(18(14)17)26-12-6-3-2-4-7-12/h2-10,22H,11H2,1H3,(H,23,24).
What are the key properties of 4-(methoxymethyl)-5-phenoxy-9H-pyrido[3,4-b]indole-3-carboxylic acid?
4-(methoxymethyl)-5-phenoxy-9H-pyrido[3,4-b]indole-3-carboxylic acid has a molecular weight of 348.36 g/mol, XLogP of 4.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methoxymethyl)-5-phenoxy-9H-pyrido[3,4-b]indole-3-carboxylic acid is sourced from PubChem (CID 23039441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).