methyl 1-benzyl-4-bromo-6-fluoroindole-2-carboxylate

C17H13BrFNO2 — CID 59344892

IUPACmethyl 1-benzyl-4-bromo-6-fluoroindole-2-carboxylate
SMILESCOC(=O)c1cc2c(Br)cc(F)cc2n1Cc1ccccc1
InChIInChI=1S/C17H13BrFNO2/c1-22-17(21)16-9-13-14(18)7-12(19)8-15(13)20(16)10-11-5-3-2-4-6-11/h2-9H,10H2,1H3
InChIKeyOAKVRDQTABPPDO-UHFFFAOYSA-N
MW362.20 g/mol
LogP4.38
Rot. Bonds3

About methyl 1-benzyl-4-bromo-6-fluoroindole-2-carboxylate

methyl 1-benzyl-4-bromo-6-fluoroindole-2-carboxylate (PubChem CID 59344892) has the molecular formula C17H13BrFNO2 and a molecular weight of 362.20 g/mol. Its IUPAC name is methyl 1-benzyl-4-bromo-6-fluoroindole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-benzyl-4-bromo-6-fluoroindole-2-carboxylate
PubChem CID59344892
Molecular FormulaC17H13BrFNO2
Molecular Weight362.20 g/mol
Exact Mass361.01
IUPAC Namemethyl 1-benzyl-4-bromo-6-fluoroindole-2-carboxylate
SMILESCOC(=O)c1cc2c(Br)cc(F)cc2n1Cc1ccccc1
InChIInChI=1S/C17H13BrFNO2/c1-22-17(21)16-9-13-14(18)7-12(19)8-15(13)20(16)10-11-5-3-2-4-6-11/h2-9H,10H2,1H3
InChIKeyOAKVRDQTABPPDO-UHFFFAOYSA-N
XLogP4.38
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.20
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 6-bromo-1H-indole-2-carboxylate
CID 754141
5-Fluoro-1-methyl-1H-indole-2-carboxylic acid
CID 662546
methyl 1-methyl-1H-indole-2-carboxylate
CID 258548
5-Bromo-1-methyl-1H-indole-2-carboxylic acid
CID 620146
1-(2-Oxo-2-phenyl-ethyl)-1H-indole-2-carboxylic acid 2-hydroxy-ethyl ester
CID 6489282
1-[(4-Bromo-3-carboxyphenyl)methyl]-3-(2-mercaptoethyl)-1h-indole-2-carboxylic acid
CID 10127264
1-[(2-Bromo-5-carboxyphenyl)methyl]-3-(2-mercaptoethyl)-1h-indole-2-carboxylic acid
CID 52943734
1-benzyl-1H-indole-2-carboxylic acid
CID 261407
ethyl 1-methyl-1H-indole-2-carboxylate
CID 143368
methyl 5-bromo-1H-indole-2-carboxylate
CID 914343
[4-[2-[9-(2-Methoxycarbonylindol-1-yl)nonoxy]-2-oxoethyl]phenyl]-trimethylazanium iodide
CID 10189284
NAD Synthetase Inhibitor, 5
CID 9848561

Frequently Asked Questions

What is the IUPAC name of methyl 1-benzyl-4-bromo-6-fluoroindole-2-carboxylate?
The IUPAC name of methyl 1-benzyl-4-bromo-6-fluoroindole-2-carboxylate (CID 59344892) is methyl 1-benzyl-4-bromo-6-fluoroindole-2-carboxylate.
What is the SMILES notation for methyl 1-benzyl-4-bromo-6-fluoroindole-2-carboxylate?
The canonical SMILES for methyl 1-benzyl-4-bromo-6-fluoroindole-2-carboxylate is COC(=O)c1cc2c(Br)cc(F)cc2n1Cc1ccccc1.
What is the InChIKey of methyl 1-benzyl-4-bromo-6-fluoroindole-2-carboxylate?
The InChIKey is OAKVRDQTABPPDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrFNO2/c1-22-17(21)16-9-13-14(18)7-12(19)8-15(13)20(16)10-11-5-3-2-4-6-11/h2-9H,10H2,1H3.
What are the key properties of methyl 1-benzyl-4-bromo-6-fluoroindole-2-carboxylate?
methyl 1-benzyl-4-bromo-6-fluoroindole-2-carboxylate has a molecular weight of 362.20 g/mol, XLogP of 4.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-benzyl-4-bromo-6-fluoroindole-2-carboxylate is sourced from PubChem (CID 59344892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).