3-[1-(4-fluorophenyl)indol-3-yl]propyl methanesulfonate

C18H18FNO3S — CID 10315672

IUPAC3-[1-(4-fluorophenyl)indol-3-yl]propyl methanesulfonate
SMILESCS(=O)(=O)OCCCc1cn(-c2ccc(F)cc2)c2ccccc12
InChIInChI=1S/C18H18FNO3S/c1-24(21,22)23-12-4-5-14-13-20(16-10-8-15(19)9-11-16)18-7-3-2-6-17(14)18/h2-3,6-11,13H,4-5,12H2,1H3
InChIKeyKFSKNLONFCYPMB-UHFFFAOYSA-N
MW347.41 g/mol
LogP3.68
Rot. Bonds6

About 3-[1-(4-fluorophenyl)indol-3-yl]propyl methanesulfonate

3-[1-(4-fluorophenyl)indol-3-yl]propyl methanesulfonate (PubChem CID 10315672) has the molecular formula C18H18FNO3S and a molecular weight of 347.41 g/mol. Its IUPAC name is 3-[1-(4-fluorophenyl)indol-3-yl]propyl methanesulfonate.

Molecular Properties

Compound Name3-[1-(4-fluorophenyl)indol-3-yl]propyl methanesulfonate
PubChem CID10315672
Molecular FormulaC18H18FNO3S
Molecular Weight347.41 g/mol
Exact Mass347.10
IUPAC Name3-[1-(4-fluorophenyl)indol-3-yl]propyl methanesulfonate
SMILESCS(=O)(=O)OCCCc1cn(-c2ccc(F)cc2)c2ccccc12
InChIInChI=1S/C18H18FNO3S/c1-24(21,22)23-12-4-5-14-13-20(16-10-8-15(19)9-11-16)18-7-3-2-6-17(14)18/h2-3,6-11,13H,4-5,12H2,1H3
InChIKeyKFSKNLONFCYPMB-UHFFFAOYSA-N
XLogP3.68
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

4-[5-chloro-1-(4-fluorophenyl)indol-3-yl]butyl methanesulfonate
CID 10524762
4-(1-methylindol-3-yl)butyl methanesulfonate
CID 10107768
[1-(4-fluorophenyl)indol-3-yl]methanamine
CID 134714805
1-(4-fluorophenyl)-3-[4-(4-phenylpiperazin-1-yl)butyl]indole
CID 11407673
4-[1-(4-fluorophenyl)indol-3-yl]-N-[2-(3-methoxyphenyl)ethyl]butan-1-amine
CID 118720769
3-(2-ethoxyphenyl)propyl methanesulfonate
CID 19688465
3-(1-methylindol-3-yl)propyl 4-methylbenzenesulfonate
CID 19979348
3-(6-fluoro-1H-indol-2-yl)propyl methanesulfonate
CID 22735785
ethyl 3-(1-phenylindol-3-yl)propanoate
CID 154127482
3-(1,4-dimethoxy-3-methylnaphthalen-2-yl)propyl methanesulfonate
CID 86718813
2-methoxy-5-(1-pyridin-3-ylindol-3-yl)pent-1-en-1-one
CID 88722594
4-[3-[2-(dimethylamino)ethyl]indol-1-yl]-N-hydroxybenzamide
CID 172636522

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-fluorophenyl)indol-3-yl]propyl methanesulfonate?
The IUPAC name of 3-[1-(4-fluorophenyl)indol-3-yl]propyl methanesulfonate (CID 10315672) is 3-[1-(4-fluorophenyl)indol-3-yl]propyl methanesulfonate.
What is the SMILES notation for 3-[1-(4-fluorophenyl)indol-3-yl]propyl methanesulfonate?
The canonical SMILES for 3-[1-(4-fluorophenyl)indol-3-yl]propyl methanesulfonate is CS(=O)(=O)OCCCc1cn(-c2ccc(F)cc2)c2ccccc12.
What is the InChIKey of 3-[1-(4-fluorophenyl)indol-3-yl]propyl methanesulfonate?
The InChIKey is KFSKNLONFCYPMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO3S/c1-24(21,22)23-12-4-5-14-13-20(16-10-8-15(19)9-11-16)18-7-3-2-6-17(14)18/h2-3,6-11,13H,4-5,12H2,1H3.
What are the key properties of 3-[1-(4-fluorophenyl)indol-3-yl]propyl methanesulfonate?
3-[1-(4-fluorophenyl)indol-3-yl]propyl methanesulfonate has a molecular weight of 347.41 g/mol, XLogP of 3.68, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-fluorophenyl)indol-3-yl]propyl methanesulfonate is sourced from PubChem (CID 10315672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).