methyl 7-(4-bromo-3-fluorophenyl)-8-fluoro-5H-pyrido[3,2-b]indole-3-carboxylate

C19H11BrF2N2O2 — CID 140868992

IUPACmethyl 7-(4-bromo-3-fluorophenyl)-8-fluoro-5H-pyrido[3,2-b]indole-3-carboxylate
SMILESCOC(=O)c1cnc2c(c1)[nH]c1cc(-c3ccc(Br)c(F)c3)c(F)cc12
InChIInChI=1S/C19H11BrF2N2O2/c1-26-19(25)10-5-17-18(23-8-10)12-6-14(21)11(7-16(12)24-17)9-2-3-13(20)15(22)4-9/h2-8,24H,1H3
InChIKeyDCCDMSYUINIPKX-UHFFFAOYSA-N
MW417.21 g/mol
LogP5.21
Rot. Bonds2

About methyl 7-(4-bromo-3-fluorophenyl)-8-fluoro-5H-pyrido[3,2-b]indole-3-carboxylate

methyl 7-(4-bromo-3-fluorophenyl)-8-fluoro-5H-pyrido[3,2-b]indole-3-carboxylate (PubChem CID 140868992) has the molecular formula C19H11BrF2N2O2 and a molecular weight of 417.21 g/mol. Its IUPAC name is methyl 7-(4-bromo-3-fluorophenyl)-8-fluoro-5H-pyrido[3,2-b]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 7-(4-bromo-3-fluorophenyl)-8-fluoro-5H-pyrido[3,2-b]indole-3-carboxylate
PubChem CID140868992
Molecular FormulaC19H11BrF2N2O2
Molecular Weight417.21 g/mol
Exact Mass416.00
IUPAC Namemethyl 7-(4-bromo-3-fluorophenyl)-8-fluoro-5H-pyrido[3,2-b]indole-3-carboxylate
SMILESCOC(=O)c1cnc2c(c1)[nH]c1cc(-c3ccc(Br)c(F)c3)c(F)cc12
InChIInChI=1S/C19H11BrF2N2O2/c1-26-19(25)10-5-17-18(23-8-10)12-6-14(21)11(7-16(12)24-17)9-2-3-13(20)15(22)4-9/h2-8,24H,1H3
InChIKeyDCCDMSYUINIPKX-UHFFFAOYSA-N
XLogP5.21
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.21
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 7-(4-bromo-3-fluorophenyl)-8-fluoro-5H-pyrido[3,2-b]indole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 7-(3,5-dimethyl-1,2-oxazol-4-yl)-5H-pyrido[3,2-b]indole-3-carboxylate
CID 122688323
methyl 3-fluoro-1H-pyrrolo[3,2-b]pyridine-6-carboxylate
CID 123135144
methyl 7-(3,5-dimethyltriazol-4-yl)-9-fluoro-5H-pyrido[3,2-b]indole-3-carboxylate
CID 122688400
methyl 6-bromo-8-fluoroquinoline-3-carboxylate
CID 138106125
methyl 7-(difluoromethyl)-8-methyl-6-oxo-5H-1,5-naphthyridine-3-carboxylate
CID 168856661
methyl 5-(2,4-difluorophenyl)pyridine-3-carboxylate
CID 71304424
methyl 5-(3,4-difluorophenyl)pyridine-3-carboxylate
CID 71304429
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 5-(4-fluorophenyl)pyridine-3-carboxylate
CID 22743456
methyl 5-fluoro-6-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate
CID 131871458
methyl 3-bromo-9H-pyrido[2,3-b]indole-6-carboxylate
CID 57458947

Frequently Asked Questions

What is the IUPAC name of methyl 7-(4-bromo-3-fluorophenyl)-8-fluoro-5H-pyrido[3,2-b]indole-3-carboxylate?
The IUPAC name of methyl 7-(4-bromo-3-fluorophenyl)-8-fluoro-5H-pyrido[3,2-b]indole-3-carboxylate (CID 140868992) is methyl 7-(4-bromo-3-fluorophenyl)-8-fluoro-5H-pyrido[3,2-b]indole-3-carboxylate.
What is the SMILES notation for methyl 7-(4-bromo-3-fluorophenyl)-8-fluoro-5H-pyrido[3,2-b]indole-3-carboxylate?
The canonical SMILES for methyl 7-(4-bromo-3-fluorophenyl)-8-fluoro-5H-pyrido[3,2-b]indole-3-carboxylate is COC(=O)c1cnc2c(c1)[nH]c1cc(-c3ccc(Br)c(F)c3)c(F)cc12.
What is the InChIKey of methyl 7-(4-bromo-3-fluorophenyl)-8-fluoro-5H-pyrido[3,2-b]indole-3-carboxylate?
The InChIKey is DCCDMSYUINIPKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11BrF2N2O2/c1-26-19(25)10-5-17-18(23-8-10)12-6-14(21)11(7-16(12)24-17)9-2-3-13(20)15(22)4-9/h2-8,24H,1H3.
What are the key properties of methyl 7-(4-bromo-3-fluorophenyl)-8-fluoro-5H-pyrido[3,2-b]indole-3-carboxylate?
methyl 7-(4-bromo-3-fluorophenyl)-8-fluoro-5H-pyrido[3,2-b]indole-3-carboxylate has a molecular weight of 417.21 g/mol, XLogP of 5.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(4-bromo-3-fluorophenyl)-8-fluoro-5H-pyrido[3,2-b]indole-3-carboxylate is sourced from PubChem (CID 140868992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).