methyl 2-(4-bromophenyl)-5-fluoro-1H-indole-3-carboxylate

C16H11BrFNO2 — CID 172606531

IUPACmethyl 2-(4-bromophenyl)-5-fluoro-1H-indole-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(Br)cc2)[nH]c2ccc(F)cc12
InChIInChI=1S/C16H11BrFNO2/c1-21-16(20)14-12-8-11(18)6-7-13(12)19-15(14)9-2-4-10(17)5-3-9/h2-8,19H,1H3
InChIKeyDRHZOEPDOGIUFB-UHFFFAOYSA-N
MW348.17 g/mol
LogP4.52
Rot. Bonds2

About methyl 2-(4-bromophenyl)-5-fluoro-1H-indole-3-carboxylate

methyl 2-(4-bromophenyl)-5-fluoro-1H-indole-3-carboxylate (PubChem CID 172606531) has the molecular formula C16H11BrFNO2 and a molecular weight of 348.17 g/mol. Its IUPAC name is methyl 2-(4-bromophenyl)-5-fluoro-1H-indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-bromophenyl)-5-fluoro-1H-indole-3-carboxylate
PubChem CID172606531
Molecular FormulaC16H11BrFNO2
Molecular Weight348.17 g/mol
Exact Mass347.00
IUPAC Namemethyl 2-(4-bromophenyl)-5-fluoro-1H-indole-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(Br)cc2)[nH]c2ccc(F)cc12
InChIInChI=1S/C16H11BrFNO2/c1-21-16(20)14-12-8-11(18)6-7-13(12)19-15(14)9-2-4-10(17)5-3-9/h2-8,19H,1H3
InChIKeyDRHZOEPDOGIUFB-UHFFFAOYSA-N
XLogP4.52
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.17
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 5-bromo-2-(4-fluorophenyl)-7-methyl-1H-indole-3-carboxylate
CID 172606750
2-O-ethyl 3-O-methyl 5-fluoro-1H-indole-2,3-dicarboxylate
CID 138980470
methyl 3,5-difluoro-1H-indole-2-carboxylate
CID 139034030
methyl 5-fluoro-3-methoxy-1H-indole-2-carboxylate
CID 146173958
methyl 5-(4-bromophenyl)-4-hydroxy-2-methyl-1H-pyrrole-3-carboxylate
CID 46769624
CID 172606539
CID 172606539
methyl 5-fluoro-1H-indole-3-carboxylate
CID 34176452
methyl 7-fluoro-3,4-dihydropyrrolo[2,3-b]indole-2-carboxylate
CID 141490537
6-fluoro-2-(4-fluorophenyl)-3-methyl-1H-quinolin-4-one
CID 131850823
methyl 6-fluoro-2-oxo-4-(propylamino)-1H-quinoline-3-carboxylate
CID 53063032
methyl 6-fluoro-9H-pyrido[3,4-b]indole-3-carboxylate
CID 6918825
methyl 3-bromo-5-(4-fluorophenyl)benzoate
CID 69068418

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-bromophenyl)-5-fluoro-1H-indole-3-carboxylate?
The IUPAC name of methyl 2-(4-bromophenyl)-5-fluoro-1H-indole-3-carboxylate (CID 172606531) is methyl 2-(4-bromophenyl)-5-fluoro-1H-indole-3-carboxylate.
What is the SMILES notation for methyl 2-(4-bromophenyl)-5-fluoro-1H-indole-3-carboxylate?
The canonical SMILES for methyl 2-(4-bromophenyl)-5-fluoro-1H-indole-3-carboxylate is COC(=O)c1c(-c2ccc(Br)cc2)[nH]c2ccc(F)cc12.
What is the InChIKey of methyl 2-(4-bromophenyl)-5-fluoro-1H-indole-3-carboxylate?
The InChIKey is DRHZOEPDOGIUFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrFNO2/c1-21-16(20)14-12-8-11(18)6-7-13(12)19-15(14)9-2-4-10(17)5-3-9/h2-8,19H,1H3.
What are the key properties of methyl 2-(4-bromophenyl)-5-fluoro-1H-indole-3-carboxylate?
methyl 2-(4-bromophenyl)-5-fluoro-1H-indole-3-carboxylate has a molecular weight of 348.17 g/mol, XLogP of 4.52, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-bromophenyl)-5-fluoro-1H-indole-3-carboxylate is sourced from PubChem (CID 172606531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).