(3-fluorophenyl)methyl 3-bromo-1H-indole-2-carboxylate

C16H11BrFNO2 — CID 46459757

IUPAC(3-fluorophenyl)methyl 3-bromo-1H-indole-2-carboxylate
SMILESO=C(OCc1cccc(F)c1)c1[nH]c2ccccc2c1Br
InChIInChI=1S/C16H11BrFNO2/c17-14-12-6-1-2-7-13(12)19-15(14)16(20)21-9-10-4-3-5-11(18)8-10/h1-8,19H,9H2
InChIKeyINMCYEDNHKMMEA-UHFFFAOYSA-N
MW348.17 g/mol
LogP4.43
Rot. Bonds3

About (3-fluorophenyl)methyl 3-bromo-1H-indole-2-carboxylate

(3-fluorophenyl)methyl 3-bromo-1H-indole-2-carboxylate (PubChem CID 46459757) has the molecular formula C16H11BrFNO2 and a molecular weight of 348.17 g/mol. Its IUPAC name is (3-fluorophenyl)methyl 3-bromo-1H-indole-2-carboxylate.

Molecular Properties

Compound Name(3-fluorophenyl)methyl 3-bromo-1H-indole-2-carboxylate
PubChem CID46459757
Molecular FormulaC16H11BrFNO2
Molecular Weight348.17 g/mol
Exact Mass347.00
IUPAC Name(3-fluorophenyl)methyl 3-bromo-1H-indole-2-carboxylate
SMILESO=C(OCc1cccc(F)c1)c1[nH]c2ccccc2c1Br
InChIInChI=1S/C16H11BrFNO2/c17-14-12-6-1-2-7-13(12)19-15(14)16(20)21-9-10-4-3-5-11(18)8-10/h1-8,19H,9H2
InChIKeyINMCYEDNHKMMEA-UHFFFAOYSA-N
XLogP4.43
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.17
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4-fluorophenyl)methyl 3-chloro-1H-indole-2-carboxylate
CID 46459571
[2-(3,4-difluorophenyl)-2-oxoethyl] 3-bromo-1H-indole-2-carboxylate
CID 55703772
phosphanyl 3-bromo-1H-indole-2-carboxylate
CID 59493991
(3-fluorophenyl)methyl 2-bromo-5-fluorobenzoate
CID 55404850
3-bromo-N-[2-(3-fluorophenoxy)ethyl]-1H-indole-2-carboxamide
CID 55818324
(3-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate
CID 62814405
2-cyclohexyloxyethyl 3-bromo-1H-indole-2-carboxylate
CID 166189743
1,3-benzothiazol-2-ylmethyl 3-bromo-1H-indole-2-carboxylate
CID 46459730
(3-fluorophenyl)methyl 3-bromothiophene-2-carboxylate
CID 78902302
(3-fluorophenyl)methyl 5-bromo-2-hydroxybenzoate
CID 2304436
(3-fluorophenyl)methyl 2-amino-4-fluorobenzoate
CID 52562632
3-bromo-1H-indole-2-carboxylate
CID 2325687

Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl)methyl 3-bromo-1H-indole-2-carboxylate?
The IUPAC name of (3-fluorophenyl)methyl 3-bromo-1H-indole-2-carboxylate (CID 46459757) is (3-fluorophenyl)methyl 3-bromo-1H-indole-2-carboxylate.
What is the SMILES notation for (3-fluorophenyl)methyl 3-bromo-1H-indole-2-carboxylate?
The canonical SMILES for (3-fluorophenyl)methyl 3-bromo-1H-indole-2-carboxylate is O=C(OCc1cccc(F)c1)c1[nH]c2ccccc2c1Br.
What is the InChIKey of (3-fluorophenyl)methyl 3-bromo-1H-indole-2-carboxylate?
The InChIKey is INMCYEDNHKMMEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrFNO2/c17-14-12-6-1-2-7-13(12)19-15(14)16(20)21-9-10-4-3-5-11(18)8-10/h1-8,19H,9H2.
What are the key properties of (3-fluorophenyl)methyl 3-bromo-1H-indole-2-carboxylate?
(3-fluorophenyl)methyl 3-bromo-1H-indole-2-carboxylate has a molecular weight of 348.17 g/mol, XLogP of 4.43, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl)methyl 3-bromo-1H-indole-2-carboxylate is sourced from PubChem (CID 46459757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).