3-(6-fluoro-1H-indol-2-yl)propyl methanesulfonate

C12H14FNO3S — CID 22735785

IUPAC3-(6-fluoro-1H-indol-2-yl)propyl methanesulfonate
SMILESCS(=O)(=O)OCCCc1cc2ccc(F)cc2[nH]1
InChIInChI=1S/C12H14FNO3S/c1-18(15,16)17-6-2-3-11-7-9-4-5-10(13)8-12(9)14-11/h4-5,7-8,14H,2-3,6H2,1H3
InChIKeyHTTRLIRWLKMLFE-UHFFFAOYSA-N
MW271.31 g/mol
LogP2.22
Rot. Bonds5

About 3-(6-fluoro-1H-indol-2-yl)propyl methanesulfonate

3-(6-fluoro-1H-indol-2-yl)propyl methanesulfonate (PubChem CID 22735785) has the molecular formula C12H14FNO3S and a molecular weight of 271.31 g/mol. Its IUPAC name is 3-(6-fluoro-1H-indol-2-yl)propyl methanesulfonate.

Molecular Properties

Compound Name3-(6-fluoro-1H-indol-2-yl)propyl methanesulfonate
PubChem CID22735785
Molecular FormulaC12H14FNO3S
Molecular Weight271.31 g/mol
Exact Mass271.07
IUPAC Name3-(6-fluoro-1H-indol-2-yl)propyl methanesulfonate
SMILESCS(=O)(=O)OCCCc1cc2ccc(F)cc2[nH]1
InChIInChI=1S/C12H14FNO3S/c1-18(15,16)17-6-2-3-11-7-9-4-5-10(13)8-12(9)14-11/h4-5,7-8,14H,2-3,6H2,1H3
InChIKeyHTTRLIRWLKMLFE-UHFFFAOYSA-N
XLogP2.22
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

3-(2,4-difluorophenyl)propyl methanesulfonate
CID 58020486
2-(4-fluorophenyl)ethyl methanesulfonate
CID 15036433
N-[(6-fluoro-1H-indol-2-yl)methyl]ethanamine
CID 117180302
3-[(6-fluoro-1H-indol-2-yl)methyl]-6-methylpiperazine-2,5-dione
CID 162655603
4-(5-fluoro-2-oxo-1,3-dihydroindol-3-yl)butyl methanesulfonate
CID 86615155
(6-fluoro-1H-indol-2-yl)methanol;methyl 6-fluoro-1H-indole-2-carboxylate
CID 165084433
3-[1-(4-fluorophenyl)indol-3-yl]propyl methanesulfonate
CID 10315672
7-fluoro-1H-quinolin-2-one
CID 19067575
1-(5-fluoro-1H-indol-2-yl)-N-methylmethanamine;methanesulfonic acid
CID 53398780
2-[(6-fluoro-1H-indol-2-yl)methoxy]phenol
CID 117180167
methyl 3-(5-fluoro-1H-indol-2-yl)propanoate
CID 68676585
3-(2-bromophenyl)propyl methanesulfonate
CID 15364879

Frequently Asked Questions

What is the IUPAC name of 3-(6-fluoro-1H-indol-2-yl)propyl methanesulfonate?
The IUPAC name of 3-(6-fluoro-1H-indol-2-yl)propyl methanesulfonate (CID 22735785) is 3-(6-fluoro-1H-indol-2-yl)propyl methanesulfonate.
What is the SMILES notation for 3-(6-fluoro-1H-indol-2-yl)propyl methanesulfonate?
The canonical SMILES for 3-(6-fluoro-1H-indol-2-yl)propyl methanesulfonate is CS(=O)(=O)OCCCc1cc2ccc(F)cc2[nH]1.
What is the InChIKey of 3-(6-fluoro-1H-indol-2-yl)propyl methanesulfonate?
The InChIKey is HTTRLIRWLKMLFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO3S/c1-18(15,16)17-6-2-3-11-7-9-4-5-10(13)8-12(9)14-11/h4-5,7-8,14H,2-3,6H2,1H3.
What are the key properties of 3-(6-fluoro-1H-indol-2-yl)propyl methanesulfonate?
3-(6-fluoro-1H-indol-2-yl)propyl methanesulfonate has a molecular weight of 271.31 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-fluoro-1H-indol-2-yl)propyl methanesulfonate is sourced from PubChem (CID 22735785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).