4-[5-chloro-1-(4-fluorophenyl)indol-3-yl]butyl methanesulfonate

C19H19ClFNO3S — CID 10524762

IUPAC4-[5-chloro-1-(4-fluorophenyl)indol-3-yl]butyl methanesulfonate
SMILESCS(=O)(=O)OCCCCc1cn(-c2ccc(F)cc2)c2ccc(Cl)cc12
InChIInChI=1S/C19H19ClFNO3S/c1-26(23,24)25-11-3-2-4-14-13-22(17-8-6-16(21)7-9-17)19-10-5-15(20)12-18(14)19/h5-10,12-13H,2-4,11H2,1H3
InChIKeyDVXVHLJNNSLVQX-UHFFFAOYSA-N
MW395.88 g/mol
LogP4.72
Rot. Bonds7

About 4-[5-chloro-1-(4-fluorophenyl)indol-3-yl]butyl methanesulfonate

4-[5-chloro-1-(4-fluorophenyl)indol-3-yl]butyl methanesulfonate (PubChem CID 10524762) has the molecular formula C19H19ClFNO3S and a molecular weight of 395.88 g/mol. Its IUPAC name is 4-[5-chloro-1-(4-fluorophenyl)indol-3-yl]butyl methanesulfonate.

Molecular Properties

Compound Name4-[5-chloro-1-(4-fluorophenyl)indol-3-yl]butyl methanesulfonate
PubChem CID10524762
Molecular FormulaC19H19ClFNO3S
Molecular Weight395.88 g/mol
Exact Mass395.08
IUPAC Name4-[5-chloro-1-(4-fluorophenyl)indol-3-yl]butyl methanesulfonate
SMILESCS(=O)(=O)OCCCCc1cn(-c2ccc(F)cc2)c2ccc(Cl)cc12
InChIInChI=1S/C19H19ClFNO3S/c1-26(23,24)25-11-3-2-4-14-13-22(17-8-6-16(21)7-9-17)19-10-5-15(20)12-18(14)19/h5-10,12-13H,2-4,11H2,1H3
InChIKeyDVXVHLJNNSLVQX-UHFFFAOYSA-N
XLogP4.72
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.88
LogP ≤ 54.72
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

3-[1-(4-fluorophenyl)indol-3-yl]propyl methanesulfonate
CID 10315672
2-[5-chloro-1-(4-fluorophenyl)indol-3-yl]acetic acid
CID 151859382
3-(2,4-difluorophenyl)propyl methanesulfonate
CID 58020486
2-[6-chloro-1-(4-fluorophenyl)indol-3-yl]-N,N-dimethylethanamine
CID 10829244
4-(1-methylindol-3-yl)butyl methanesulfonate
CID 10107768
3-(5-chloro-2-oxo-3H-benzimidazol-1-yl)propyl methanesulfonate
CID 21424816
1-[5-chloro-1-(4-fluorophenyl)indol-3-yl]oxy-N,N,2-trimethylpropan-2-amine;oxalic acid
CID 19065947
5-chloro-1-(4-fluorophenyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indole
CID 15648963
3-chloro-1-(4-fluorophenyl)-5-propylindole
CID 91084496
2-[6-chloro-1-(4-fluorophenyl)indol-3-yl]oxy-N,N-dimethylethanamine
CID 10544602
1-[2-[4-[5-chloro-1-(4-fluorophenyl)indol-3-yl]piperidin-1-yl]ethyl]-3-(decoxymethyl)imidazolidin-2-one
CID 19927629
2-(4-fluorophenyl)ethyl methanesulfonate
CID 15036433

Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-1-(4-fluorophenyl)indol-3-yl]butyl methanesulfonate?
The IUPAC name of 4-[5-chloro-1-(4-fluorophenyl)indol-3-yl]butyl methanesulfonate (CID 10524762) is 4-[5-chloro-1-(4-fluorophenyl)indol-3-yl]butyl methanesulfonate.
What is the SMILES notation for 4-[5-chloro-1-(4-fluorophenyl)indol-3-yl]butyl methanesulfonate?
The canonical SMILES for 4-[5-chloro-1-(4-fluorophenyl)indol-3-yl]butyl methanesulfonate is CS(=O)(=O)OCCCCc1cn(-c2ccc(F)cc2)c2ccc(Cl)cc12.
What is the InChIKey of 4-[5-chloro-1-(4-fluorophenyl)indol-3-yl]butyl methanesulfonate?
The InChIKey is DVXVHLJNNSLVQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClFNO3S/c1-26(23,24)25-11-3-2-4-14-13-22(17-8-6-16(21)7-9-17)19-10-5-15(20)12-18(14)19/h5-10,12-13H,2-4,11H2,1H3.
What are the key properties of 4-[5-chloro-1-(4-fluorophenyl)indol-3-yl]butyl methanesulfonate?
4-[5-chloro-1-(4-fluorophenyl)indol-3-yl]butyl methanesulfonate has a molecular weight of 395.88 g/mol, XLogP of 4.72, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-1-(4-fluorophenyl)indol-3-yl]butyl methanesulfonate is sourced from PubChem (CID 10524762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).