[1-[(2-fluorophenyl)methyl]-3-(1-methylpiperidin-4-yl)indol-5-yl] benzenesulfonate

C27H27FN2O3S — CID 10116582

IUPAC[1-[(2-fluorophenyl)methyl]-3-(1-methylpiperidin-4-yl)indol-5-yl] benzenesulfonate
SMILESCN1CCC(c2cn(Cc3ccccc3F)c3ccc(OS(=O)(=O)c4ccccc4)cc23)CC1
InChIInChI=1S/C27H27FN2O3S/c1-29-15-13-20(14-16-29)25-19-30(18-21-7-5-6-10-26(21)28)27-12-11-22(17-24(25)27)33-34(31,32)23-8-3-2-4-9-23/h2-12,17,19-20H,13-16,18H2,1H3
InChIKeyRCSARYZHFBLLNG-UHFFFAOYSA-N
MW478.59 g/mol
LogP5.41
Rot. Bonds6

About [1-[(2-fluorophenyl)methyl]-3-(1-methylpiperidin-4-yl)indol-5-yl] benzenesulfonate

[1-[(2-fluorophenyl)methyl]-3-(1-methylpiperidin-4-yl)indol-5-yl] benzenesulfonate (PubChem CID 10116582) has the molecular formula C27H27FN2O3S and a molecular weight of 478.59 g/mol. Its IUPAC name is [1-[(2-fluorophenyl)methyl]-3-(1-methylpiperidin-4-yl)indol-5-yl] benzenesulfonate.

Molecular Properties

Compound Name[1-[(2-fluorophenyl)methyl]-3-(1-methylpiperidin-4-yl)indol-5-yl] benzenesulfonate
PubChem CID10116582
Molecular FormulaC27H27FN2O3S
Molecular Weight478.59 g/mol
Exact Mass478.17
IUPAC Name[1-[(2-fluorophenyl)methyl]-3-(1-methylpiperidin-4-yl)indol-5-yl] benzenesulfonate
SMILESCN1CCC(c2cn(Cc3ccccc3F)c3ccc(OS(=O)(=O)c4ccccc4)cc23)CC1
InChIInChI=1S/C27H27FN2O3S/c1-29-15-13-20(14-16-29)25-19-30(18-21-7-5-6-10-26(21)28)27-12-11-22(17-24(25)27)33-34(31,32)23-8-3-2-4-9-23/h2-12,17,19-20H,13-16,18H2,1H3
InChIKeyRCSARYZHFBLLNG-UHFFFAOYSA-N
XLogP5.41
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.59
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-(1-methylpiperidin-4-yl)-1-(4-phenylbutyl)indol-5-yl] benzenesulfonate
CID 10207335
[3-(1-methylpiperidin-4-yl)-1-methylsulfonylindol-5-yl] benzenesulfonate
CID 10182286
[3-(1-methylpiperidin-4-yl)-1-(1-phenylethyl)indol-5-yl] benzenesulfonate
CID 158996152
[3-(1-methylpiperidin-4-yl)-1-naphthalen-1-ylsulfonylindol-5-yl] benzenesulfonate;oxalic acid
CID 87828519
2-hydroxyprop-2-enoic acid;[3-(1-methylpiperidin-4-yl)-1-methylsulfonylindol-5-yl] benzenesulfonate
CID 91003072
[3-(1-methylpiperidin-4-yl)-1-(pyridin-2-ylmethyl)indol-5-yl] 2,2,2-trifluoroacetate
CID 91601953
1-(benzenesulfonyl)-5-methoxy-3-(1-methylpyrrolidin-3-yl)indole
CID 56673520
2-[2-[4-[1-(furan-3-ylmethyl)-5-methoxyindol-3-yl]piperidin-1-yl]ethoxy]benzoic acid
CID 10116340
3-(1-methylpiperidin-4-yl)-5-methylsulfonylindol-1-amine
CID 174415365
4-(3-fluoro-2-methoxyphenyl)-1-methylpiperidine
CID 58103915
2-[5-phenyl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetaldehyde
CID 88933278
[3-[2-(4-phenylpiperidin-1-yl)ethylsulfanylmethyl]-1H-indol-5-yl] benzenesulfonate
CID 88606997

Frequently Asked Questions

What is the IUPAC name of [1-[(2-fluorophenyl)methyl]-3-(1-methylpiperidin-4-yl)indol-5-yl] benzenesulfonate?
The IUPAC name of [1-[(2-fluorophenyl)methyl]-3-(1-methylpiperidin-4-yl)indol-5-yl] benzenesulfonate (CID 10116582) is [1-[(2-fluorophenyl)methyl]-3-(1-methylpiperidin-4-yl)indol-5-yl] benzenesulfonate.
What is the SMILES notation for [1-[(2-fluorophenyl)methyl]-3-(1-methylpiperidin-4-yl)indol-5-yl] benzenesulfonate?
The canonical SMILES for [1-[(2-fluorophenyl)methyl]-3-(1-methylpiperidin-4-yl)indol-5-yl] benzenesulfonate is CN1CCC(c2cn(Cc3ccccc3F)c3ccc(OS(=O)(=O)c4ccccc4)cc23)CC1.
What is the InChIKey of [1-[(2-fluorophenyl)methyl]-3-(1-methylpiperidin-4-yl)indol-5-yl] benzenesulfonate?
The InChIKey is RCSARYZHFBLLNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN2O3S/c1-29-15-13-20(14-16-29)25-19-30(18-21-7-5-6-10-26(21)28)27-12-11-22(17-24(25)27)33-34(31,32)23-8-3-2-4-9-23/h2-12,17,19-20H,13-16,18H2,1H3.
What are the key properties of [1-[(2-fluorophenyl)methyl]-3-(1-methylpiperidin-4-yl)indol-5-yl] benzenesulfonate?
[1-[(2-fluorophenyl)methyl]-3-(1-methylpiperidin-4-yl)indol-5-yl] benzenesulfonate has a molecular weight of 478.59 g/mol, XLogP of 5.41, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-fluorophenyl)methyl]-3-(1-methylpiperidin-4-yl)indol-5-yl] benzenesulfonate is sourced from PubChem (CID 10116582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).