methyl 7-(3,5-dimethyltriazol-4-yl)-9-fluoro-5H-pyrido[3,2-b]indole-3-carboxylate

C17H14FN5O2 — CID 122688400

IUPACmethyl 7-(3,5-dimethyltriazol-4-yl)-9-fluoro-5H-pyrido[3,2-b]indole-3-carboxylate
SMILESCOC(=O)c1cnc2c(c1)[nH]c1cc(-c3c(C)nnn3C)cc(F)c12
InChIInChI=1S/C17H14FN5O2/c1-8-16(23(2)22-21-8)9-4-11(18)14-12(5-9)20-13-6-10(17(24)25-3)7-19-15(13)14/h4-7,20H,1-3H3
InChIKeyLRQFPWHTNAMTNX-UHFFFAOYSA-N
MW339.33 g/mol
LogP2.75
Rot. Bonds2

About methyl 7-(3,5-dimethyltriazol-4-yl)-9-fluoro-5H-pyrido[3,2-b]indole-3-carboxylate

methyl 7-(3,5-dimethyltriazol-4-yl)-9-fluoro-5H-pyrido[3,2-b]indole-3-carboxylate (PubChem CID 122688400) has the molecular formula C17H14FN5O2 and a molecular weight of 339.33 g/mol. Its IUPAC name is methyl 7-(3,5-dimethyltriazol-4-yl)-9-fluoro-5H-pyrido[3,2-b]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 7-(3,5-dimethyltriazol-4-yl)-9-fluoro-5H-pyrido[3,2-b]indole-3-carboxylate
PubChem CID122688400
Molecular FormulaC17H14FN5O2
Molecular Weight339.33 g/mol
Exact Mass339.11
IUPAC Namemethyl 7-(3,5-dimethyltriazol-4-yl)-9-fluoro-5H-pyrido[3,2-b]indole-3-carboxylate
SMILESCOC(=O)c1cnc2c(c1)[nH]c1cc(-c3c(C)nnn3C)cc(F)c12
InChIInChI=1S/C17H14FN5O2/c1-8-16(23(2)22-21-8)9-4-11(18)14-12(5-9)20-13-6-10(17(24)25-3)7-19-15(13)14/h4-7,20H,1-3H3
InChIKeyLRQFPWHTNAMTNX-UHFFFAOYSA-N
XLogP2.75
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.33
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 7-(3,5-dimethyltriazol-4-yl)-9-fluoro-5H-pyrido[3,2-b]indole-3-carboxylate with MolForge

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Related Compounds

ethyl 11-(3,5-dimethyltriazol-4-yl)-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylate
CID 137353855
1H-indole-7-carboxylic acid;methyl 3-(3,5-dimethyltriazol-4-yl)-5H-pyrido[3,2-b]indole-7-carboxylate
CID 161109701
methyl 3-fluoro-1H-pyrrolo[3,2-b]pyridine-6-carboxylate
CID 123135144
7-(3,5-dimethyltriazol-4-yl)-6-fluoro-5H-pyrido[3,2-b]indole-3-carboxylic acid
CID 122688372
methyl 7-(3,5-dimethyltriazol-4-yl)-5-[(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole-3-carboxylate
CID 122688435
methyl 7-(3,5-dimethyl-1,2-oxazol-4-yl)-5H-pyrido[3,2-b]indole-3-carboxylate
CID 122688323
methyl 7-(4-bromo-3-fluorophenyl)-8-fluoro-5H-pyrido[3,2-b]indole-3-carboxylate
CID 140868992
methyl 7-(difluoromethyl)-8-methyl-6-oxo-5H-1,5-naphthyridine-3-carboxylate
CID 168856661
methyl 3-ethyl-2,4-dioxo-1H-pyrido[3,2-d]pyrimidine-7-carboxylate
CID 168900268
methyl 2-methyl-1H-pyrrolo[3,2-b]pyridine-6-carboxylate
CID 53412446
methyl 3-(3,5-dimethyltriazol-4-yl)-5-[2-(oxan-4-yl)-1-phenylethyl]pyrido[3,2-b]indole-7-carboxylate
CID 155183260
methyl 13-chloro-11-[(3-fluorophenyl)methyl]-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylate
CID 118471299

Frequently Asked Questions

What is the IUPAC name of methyl 7-(3,5-dimethyltriazol-4-yl)-9-fluoro-5H-pyrido[3,2-b]indole-3-carboxylate?
The IUPAC name of methyl 7-(3,5-dimethyltriazol-4-yl)-9-fluoro-5H-pyrido[3,2-b]indole-3-carboxylate (CID 122688400) is methyl 7-(3,5-dimethyltriazol-4-yl)-9-fluoro-5H-pyrido[3,2-b]indole-3-carboxylate.
What is the SMILES notation for methyl 7-(3,5-dimethyltriazol-4-yl)-9-fluoro-5H-pyrido[3,2-b]indole-3-carboxylate?
The canonical SMILES for methyl 7-(3,5-dimethyltriazol-4-yl)-9-fluoro-5H-pyrido[3,2-b]indole-3-carboxylate is COC(=O)c1cnc2c(c1)[nH]c1cc(-c3c(C)nnn3C)cc(F)c12.
What is the InChIKey of methyl 7-(3,5-dimethyltriazol-4-yl)-9-fluoro-5H-pyrido[3,2-b]indole-3-carboxylate?
The InChIKey is LRQFPWHTNAMTNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN5O2/c1-8-16(23(2)22-21-8)9-4-11(18)14-12(5-9)20-13-6-10(17(24)25-3)7-19-15(13)14/h4-7,20H,1-3H3.
What are the key properties of methyl 7-(3,5-dimethyltriazol-4-yl)-9-fluoro-5H-pyrido[3,2-b]indole-3-carboxylate?
methyl 7-(3,5-dimethyltriazol-4-yl)-9-fluoro-5H-pyrido[3,2-b]indole-3-carboxylate has a molecular weight of 339.33 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(3,5-dimethyltriazol-4-yl)-9-fluoro-5H-pyrido[3,2-b]indole-3-carboxylate is sourced from PubChem (CID 122688400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).