4-bromo-6-fluoro-1-methylsulfonylindole;4-(bromomethyl)-6-fluoro-1-methylsulfonylindole;(6-fluoro-1-methylsulfonylindol-4-yl)methanol;methyl 6-fluoro-1-methylsulfonylindole-4-carboxylate

C40H36Br2F4N4O11S4 — CID 165011885

IUPAC4-bromo-6-fluoro-1-methylsulfonylindole;4-(bromomethyl)-6-fluoro-1-methylsulfonylindole;(6-fluoro-1-methylsulfonylindol-4-yl)methanol;methyl 6-fluoro-1-methylsulfonylindole-4-carboxylate
SMILESCOC(=O)c1cc(F)cc2c1ccn2S(C)(=O)=O.CS(=O)(=O)n1ccc2c(Br)cc(F)cc21.CS(=O)(=O)n1ccc2c(CBr)cc(F)cc21.CS(=O)(=O)n1ccc2c(CO)cc(F)cc21
InChIInChI=1S/C11H10FNO4S.C10H9BrFNO2S.C10H10FNO3S.C9H7BrFNO2S/c1-17-11(14)9-5-7(12)6-10-8(9)3-4-13(10)18(2,15)16;1-16(14,15)13-3-2-9-7(6-11)4-8(12)5-10(9)13;1-16(14,15)12-3-2-9-7(6-13)4-8(11)5-10(9)12;1-15(13,14)12-3-2-7-8(10)4-6(11)5-9(7)12/h3-6H,1-2H3;2-5H,6H2,1H3;2-5,13H,6H2,1H3;2-5H,1H3
InChIKeyJVFYNPMBKQDHCI-UHFFFAOYSA-N
MW1112.81 g/mol
LogP7.29
Rot. Bonds7

About 4-bromo-6-fluoro-1-methylsulfonylindole;4-(bromomethyl)-6-fluoro-1-methylsulfonylindole;(6-fluoro-1-methylsulfonylindol-4-yl)methanol;methyl 6-fluoro-1-methylsulfonylindole-4-carboxylate

4-bromo-6-fluoro-1-methylsulfonylindole;4-(bromomethyl)-6-fluoro-1-methylsulfonylindole;(6-fluoro-1-methylsulfonylindol-4-yl)methanol;methyl 6-fluoro-1-methylsulfonylindole-4-carboxylate (PubChem CID 165011885) has the molecular formula C40H36Br2F4N4O11S4 and a molecular weight of 1112.81 g/mol. Its IUPAC name is 4-bromo-6-fluoro-1-methylsulfonylindole;4-(bromomethyl)-6-fluoro-1-methylsulfonylindole;(6-fluoro-1-methylsulfonylindol-4-yl)methanol;methyl 6-fluoro-1-methylsulfonylindole-4-carboxylate.

Molecular Properties

Compound Name4-bromo-6-fluoro-1-methylsulfonylindole;4-(bromomethyl)-6-fluoro-1-methylsulfonylindole;(6-fluoro-1-methylsulfonylindol-4-yl)methanol;methyl 6-fluoro-1-methylsulfonylindole-4-carboxylate
PubChem CID165011885
Molecular FormulaC40H36Br2F4N4O11S4
Molecular Weight1112.81 g/mol
Exact Mass1109.96
IUPAC Name4-bromo-6-fluoro-1-methylsulfonylindole;4-(bromomethyl)-6-fluoro-1-methylsulfonylindole;(6-fluoro-1-methylsulfonylindol-4-yl)methanol;methyl 6-fluoro-1-methylsulfonylindole-4-carboxylate
SMILESCOC(=O)c1cc(F)cc2c1ccn2S(C)(=O)=O.CS(=O)(=O)n1ccc2c(Br)cc(F)cc21.CS(=O)(=O)n1ccc2c(CBr)cc(F)cc21.CS(=O)(=O)n1ccc2c(CO)cc(F)cc21
InChIInChI=1S/C11H10FNO4S.C10H9BrFNO2S.C10H10FNO3S.C9H7BrFNO2S/c1-17-11(14)9-5-7(12)6-10-8(9)3-4-13(10)18(2,15)16;1-16(14,15)13-3-2-9-7(6-11)4-8(12)5-10(9)13;1-16(14,15)12-3-2-9-7(6-13)4-8(11)5-10(9)12;1-15(13,14)12-3-2-7-8(10)4-6(11)5-9(7)12/h3-6H,1-2H3;2-5H,6H2,1H3;2-5,13H,6H2,1H3;2-5H,1H3
InChIKeyJVFYNPMBKQDHCI-UHFFFAOYSA-N
XLogP7.29
TPSA202.81 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds7
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001112.81
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 4-bromo-6-fluoro-1-methylsulfonylindole;4-(bromomethyl)-6-fluoro-1-methylsulfonylindole;(6-fluoro-1-methylsulfonylindol-4-yl)methanol;methyl 6-fluoro-1-methylsulfonylindole-4-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-bromo-6-fluoro-1-methylsulfonylindole;4-(bromomethyl)-6-fluoro-1-methylsulfonylindole;(6-fluoro-1-methylsulfonylindol-4-yl)methanol;methyl 6-fluoro-1-methylsulfonylindole-4-carboxylate?
The IUPAC name of 4-bromo-6-fluoro-1-methylsulfonylindole;4-(bromomethyl)-6-fluoro-1-methylsulfonylindole;(6-fluoro-1-methylsulfonylindol-4-yl)methanol;methyl 6-fluoro-1-methylsulfonylindole-4-carboxylate (CID 165011885) is 4-bromo-6-fluoro-1-methylsulfonylindole;4-(bromomethyl)-6-fluoro-1-methylsulfonylindole;(6-fluoro-1-methylsulfonylindol-4-yl)methanol;methyl 6-fluoro-1-methylsulfonylindole-4-carboxylate.
What is the SMILES notation for 4-bromo-6-fluoro-1-methylsulfonylindole;4-(bromomethyl)-6-fluoro-1-methylsulfonylindole;(6-fluoro-1-methylsulfonylindol-4-yl)methanol;methyl 6-fluoro-1-methylsulfonylindole-4-carboxylate?
The canonical SMILES for 4-bromo-6-fluoro-1-methylsulfonylindole;4-(bromomethyl)-6-fluoro-1-methylsulfonylindole;(6-fluoro-1-methylsulfonylindol-4-yl)methanol;methyl 6-fluoro-1-methylsulfonylindole-4-carboxylate is COC(=O)c1cc(F)cc2c1ccn2S(C)(=O)=O.CS(=O)(=O)n1ccc2c(Br)cc(F)cc21.CS(=O)(=O)n1ccc2c(CBr)cc(F)cc21.CS(=O)(=O)n1ccc2c(CO)cc(F)cc21.
What is the InChIKey of 4-bromo-6-fluoro-1-methylsulfonylindole;4-(bromomethyl)-6-fluoro-1-methylsulfonylindole;(6-fluoro-1-methylsulfonylindol-4-yl)methanol;methyl 6-fluoro-1-methylsulfonylindole-4-carboxylate?
The InChIKey is JVFYNPMBKQDHCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FNO4S.C10H9BrFNO2S.C10H10FNO3S.C9H7BrFNO2S/c1-17-11(14)9-5-7(12)6-10-8(9)3-4-13(10)18(2,15)16;1-16(14,15)13-3-2-9-7(6-11)4-8(12)5-10(9)13;1-16(14,15)12-3-2-9-7(6-13)4-8(11)5-10(9)12;1-15(13,14)12-3-2-7-8(10)4-6(11)5-9(7)12/h3-6H,1-2H3;2-5H,6H2,1H3;2-5,13H,6H2,1H3;2-5H,1H3.
What are the key properties of 4-bromo-6-fluoro-1-methylsulfonylindole;4-(bromomethyl)-6-fluoro-1-methylsulfonylindole;(6-fluoro-1-methylsulfonylindol-4-yl)methanol;methyl 6-fluoro-1-methylsulfonylindole-4-carboxylate?
4-bromo-6-fluoro-1-methylsulfonylindole;4-(bromomethyl)-6-fluoro-1-methylsulfonylindole;(6-fluoro-1-methylsulfonylindol-4-yl)methanol;methyl 6-fluoro-1-methylsulfonylindole-4-carboxylate has a molecular weight of 1112.81 g/mol, XLogP of 7.29, 7 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-6-fluoro-1-methylsulfonylindole;4-(bromomethyl)-6-fluoro-1-methylsulfonylindole;(6-fluoro-1-methylsulfonylindol-4-yl)methanol;methyl 6-fluoro-1-methylsulfonylindole-4-carboxylate is sourced from PubChem (CID 165011885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).