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

C22H17N3O4 — CID 21462939

IUPAC6-[(3-cyanophenyl)methoxy]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid
SMILESCOCc1c(C(=O)O)ncc2[nH]c3ccc(OCc4cccc(C#N)c4)cc3c12
InChIInChI=1S/C22H17N3O4/c1-28-12-17-20-16-8-15(29-11-14-4-2-3-13(7-14)9-23)5-6-18(16)25-19(20)10-24-21(17)22(26)27/h2-8,10,25H,11-12H2,1H3,(H,26,27)
InChIKeyOVOKOBXJTGZDNX-UHFFFAOYSA-N
MW387.40 g/mol
LogP4.01
Rot. Bonds6

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

6-[(3-cyanophenyl)methoxy]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid (PubChem CID 21462939) has the molecular formula C22H17N3O4 and a molecular weight of 387.40 g/mol. Its IUPAC name is 6-[(3-cyanophenyl)methoxy]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid.

Molecular Properties

Compound Name6-[(3-cyanophenyl)methoxy]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid
PubChem CID21462939
Molecular FormulaC22H17N3O4
Molecular Weight387.40 g/mol
Exact Mass387.12
IUPAC Name6-[(3-cyanophenyl)methoxy]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid
SMILESCOCc1c(C(=O)O)ncc2[nH]c3ccc(OCc4cccc(C#N)c4)cc3c12
InChIInChI=1S/C22H17N3O4/c1-28-12-17-20-16-8-15(29-11-14-4-2-3-13(7-14)9-23)5-6-18(16)25-19(20)10-24-21(17)22(26)27/h2-8,10,25H,11-12H2,1H3,(H,26,27)
InChIKeyOVOKOBXJTGZDNX-UHFFFAOYSA-N
XLogP4.01
TPSA108.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

4-(methoxymethyl)-6-[(3-methylphenyl)methoxy]-9H-pyrido[3,4-b]indole-3-carboxylic acid
CID 21462944
4-(methoxymethyl)-6-phenoxy-9H-pyrido[3,4-b]indole-3-carboxylic acid
CID 23039420
propan-2-yl 6-(3-cyanophenoxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate
CID 54192895
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
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
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 4-(methoxymethyl)-6-phenylmethoxy-9H-pyrido[3,4-b]indole-3-carboxylate
CID 18963810
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
[6-[(3-chlorophenyl)methoxy]-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl] propan-2-yl carbonate
CID 67938701
N-ethyl-6-(2-(18F)fluoroethoxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxamide
CID 25156743
ethyl 3-[4-(methoxymethyl)-6-phenylmethoxy-9H-pyrido[3,4-b]indol-3-yl]-1,2-oxazole-5-carboxylate
CID 14372941

Frequently Asked Questions

What is the IUPAC name of 6-[(3-cyanophenyl)methoxy]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid?
The IUPAC name of 6-[(3-cyanophenyl)methoxy]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid (CID 21462939) is 6-[(3-cyanophenyl)methoxy]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid.
What is the SMILES notation for 6-[(3-cyanophenyl)methoxy]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid?
The canonical SMILES for 6-[(3-cyanophenyl)methoxy]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid is COCc1c(C(=O)O)ncc2[nH]c3ccc(OCc4cccc(C#N)c4)cc3c12.
What is the InChIKey of 6-[(3-cyanophenyl)methoxy]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid?
The InChIKey is OVOKOBXJTGZDNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O4/c1-28-12-17-20-16-8-15(29-11-14-4-2-3-13(7-14)9-23)5-6-18(16)25-19(20)10-24-21(17)22(26)27/h2-8,10,25H,11-12H2,1H3,(H,26,27).
What are the key properties of 6-[(3-cyanophenyl)methoxy]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid?
6-[(3-cyanophenyl)methoxy]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid has a molecular weight of 387.40 g/mol, XLogP of 4.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-cyanophenyl)methoxy]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid is sourced from PubChem (CID 21462939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).