methyl 8-bromo-4-methoxy-5-(2,2,2-trifluoroethyl)pyrido[3,2-b]indole-3-carboxylate

C16H12BrF3N2O3 — CID 177179873

IUPACmethyl 8-bromo-4-methoxy-5-(2,2,2-trifluoroethyl)pyrido[3,2-b]indole-3-carboxylate
SMILESCOC(=O)c1cnc2c3cc(Br)ccc3n(CC(F)(F)F)c2c1OC
InChIInChI=1S/C16H12BrF3N2O3/c1-24-14-10(15(23)25-2)6-21-12-9-5-8(17)3-4-11(9)22(13(12)14)7-16(18,19)20/h3-6H,7H2,1-2H3
InChIKeyZUXAMURMAMVTBD-UHFFFAOYSA-N
MW417.18 g/mol
LogP4.31
Rot. Bonds3

About methyl 8-bromo-4-methoxy-5-(2,2,2-trifluoroethyl)pyrido[3,2-b]indole-3-carboxylate

methyl 8-bromo-4-methoxy-5-(2,2,2-trifluoroethyl)pyrido[3,2-b]indole-3-carboxylate (PubChem CID 177179873) has the molecular formula C16H12BrF3N2O3 and a molecular weight of 417.18 g/mol. Its IUPAC name is methyl 8-bromo-4-methoxy-5-(2,2,2-trifluoroethyl)pyrido[3,2-b]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 8-bromo-4-methoxy-5-(2,2,2-trifluoroethyl)pyrido[3,2-b]indole-3-carboxylate
PubChem CID177179873
Molecular FormulaC16H12BrF3N2O3
Molecular Weight417.18 g/mol
Exact Mass416.00
IUPAC Namemethyl 8-bromo-4-methoxy-5-(2,2,2-trifluoroethyl)pyrido[3,2-b]indole-3-carboxylate
SMILESCOC(=O)c1cnc2c3cc(Br)ccc3n(CC(F)(F)F)c2c1OC
InChIInChI=1S/C16H12BrF3N2O3/c1-24-14-10(15(23)25-2)6-21-12-9-5-8(17)3-4-11(9)22(13(12)14)7-16(18,19)20/h3-6H,7H2,1-2H3
InChIKeyZUXAMURMAMVTBD-UHFFFAOYSA-N
XLogP4.31
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.18
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 8-bromo-4-methoxy-5-(2,2,2-trifluoroethyl)pyrido[3,2-b]indole-3-carboxylate with MolForge

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Related Compounds

4-chloro-8-[(dimethylamino)methyl]-5-(2,2,2-trifluoroethyl)pyrido[3,2-b]indole-3-carboxamide
CID 177179888
methyl 7-methoxy-1-(2,2,2-trifluoroethyl)indole-6-carboxylate
CID 170992811
methyl 6-bromo-5-(difluoromethyl)-4-methoxypyridine-3-carboxylate
CID 134675665
methyl 5-bromo-1-(3-hydroxypropyl)indole-3-carboxylate
CID 83948124
methyl 3-bromo-1-(2,2,2-trifluoroethyl)indole-5-carboxylate
CID 154814756
methyl 6,8-dibromo-4-(methylamino)quinoline-3-carboxylate
CID 102614873
5-bromo-1-(2,2,2-trifluoroethyl)indazole-3-carboxylic acid
CID 67230679
methyl 5-bromo-1-ethylindazole-3-carboxylate
CID 170559421
methyl 5-methoxy-4-(trifluoromethoxy)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 134668443
N-[4-chloro-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-yl]pyridine-4-carboxamide
CID 171805321
methyl 5-(difluoromethyl)-4-methoxy-6-methylpyridine-3-carboxylate
CID 133099916
methyl 4,7-dibromo-1,5-naphthyridine-3-carboxylate
CID 102941566

Frequently Asked Questions

What is the IUPAC name of methyl 8-bromo-4-methoxy-5-(2,2,2-trifluoroethyl)pyrido[3,2-b]indole-3-carboxylate?
The IUPAC name of methyl 8-bromo-4-methoxy-5-(2,2,2-trifluoroethyl)pyrido[3,2-b]indole-3-carboxylate (CID 177179873) is methyl 8-bromo-4-methoxy-5-(2,2,2-trifluoroethyl)pyrido[3,2-b]indole-3-carboxylate.
What is the SMILES notation for methyl 8-bromo-4-methoxy-5-(2,2,2-trifluoroethyl)pyrido[3,2-b]indole-3-carboxylate?
The canonical SMILES for methyl 8-bromo-4-methoxy-5-(2,2,2-trifluoroethyl)pyrido[3,2-b]indole-3-carboxylate is COC(=O)c1cnc2c3cc(Br)ccc3n(CC(F)(F)F)c2c1OC.
What is the InChIKey of methyl 8-bromo-4-methoxy-5-(2,2,2-trifluoroethyl)pyrido[3,2-b]indole-3-carboxylate?
The InChIKey is ZUXAMURMAMVTBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrF3N2O3/c1-24-14-10(15(23)25-2)6-21-12-9-5-8(17)3-4-11(9)22(13(12)14)7-16(18,19)20/h3-6H,7H2,1-2H3.
What are the key properties of methyl 8-bromo-4-methoxy-5-(2,2,2-trifluoroethyl)pyrido[3,2-b]indole-3-carboxylate?
methyl 8-bromo-4-methoxy-5-(2,2,2-trifluoroethyl)pyrido[3,2-b]indole-3-carboxylate has a molecular weight of 417.18 g/mol, XLogP of 4.31, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-bromo-4-methoxy-5-(2,2,2-trifluoroethyl)pyrido[3,2-b]indole-3-carboxylate is sourced from PubChem (CID 177179873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).