methyl 2-[1-[3-(4-ethylsulfonylphenyl)propanoyl]spiro[2H-indole-3,1'-cyclopentane]-5-yl]-4-fluorobenzoate

C31H32FNO5S — CID 158750619

IUPACmethyl 2-[1-[3-(4-ethylsulfonylphenyl)propanoyl]spiro[2H-indole-3,1'-cyclopentane]-5-yl]-4-fluorobenzoate
SMILESCCS(=O)(=O)c1ccc(CCC(=O)N2CC3(CCCC3)c3cc(-c4cc(F)ccc4C(=O)OC)ccc32)cc1
InChIInChI=1S/C31H32FNO5S/c1-3-39(36,37)24-11-6-21(7-12-24)8-15-29(34)33-20-31(16-4-5-17-31)27-18-22(9-14-28(27)33)26-19-23(32)10-13-25(26)30(35)38-2/h6-7,9-14,18-19H,3-5,8,15-17,20H2,1-2H3
InChIKeyINKWFMGNOKFALZ-UHFFFAOYSA-N
MW549.66 g/mol
LogP5.86
Rot. Bonds7

About methyl 2-[1-[3-(4-ethylsulfonylphenyl)propanoyl]spiro[2H-indole-3,1'-cyclopentane]-5-yl]-4-fluorobenzoate

methyl 2-[1-[3-(4-ethylsulfonylphenyl)propanoyl]spiro[2H-indole-3,1'-cyclopentane]-5-yl]-4-fluorobenzoate (PubChem CID 158750619) has the molecular formula C31H32FNO5S and a molecular weight of 549.66 g/mol. Its IUPAC name is methyl 2-[1-[3-(4-ethylsulfonylphenyl)propanoyl]spiro[2H-indole-3,1'-cyclopentane]-5-yl]-4-fluorobenzoate.

Molecular Properties

Compound Namemethyl 2-[1-[3-(4-ethylsulfonylphenyl)propanoyl]spiro[2H-indole-3,1'-cyclopentane]-5-yl]-4-fluorobenzoate
PubChem CID158750619
Molecular FormulaC31H32FNO5S
Molecular Weight549.66 g/mol
Exact Mass549.20
IUPAC Namemethyl 2-[1-[3-(4-ethylsulfonylphenyl)propanoyl]spiro[2H-indole-3,1'-cyclopentane]-5-yl]-4-fluorobenzoate
SMILESCCS(=O)(=O)c1ccc(CCC(=O)N2CC3(CCCC3)c3cc(-c4cc(F)ccc4C(=O)OC)ccc32)cc1
InChIInChI=1S/C31H32FNO5S/c1-3-39(36,37)24-11-6-21(7-12-24)8-15-29(34)33-20-31(16-4-5-17-31)27-18-22(9-14-28(27)33)26-19-23(32)10-13-25(26)30(35)38-2/h6-7,9-14,18-19H,3-5,8,15-17,20H2,1-2H3
InChIKeyINKWFMGNOKFALZ-UHFFFAOYSA-N
XLogP5.86
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.66
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[3-(4-ethylsulfonylphenyl)propanoyl]spiro[2H-indole-3,1'-cyclopentane]-5-yl]-4-fluorobenzoate?
The IUPAC name of methyl 2-[1-[3-(4-ethylsulfonylphenyl)propanoyl]spiro[2H-indole-3,1'-cyclopentane]-5-yl]-4-fluorobenzoate (CID 158750619) is methyl 2-[1-[3-(4-ethylsulfonylphenyl)propanoyl]spiro[2H-indole-3,1'-cyclopentane]-5-yl]-4-fluorobenzoate.
What is the SMILES notation for methyl 2-[1-[3-(4-ethylsulfonylphenyl)propanoyl]spiro[2H-indole-3,1'-cyclopentane]-5-yl]-4-fluorobenzoate?
The canonical SMILES for methyl 2-[1-[3-(4-ethylsulfonylphenyl)propanoyl]spiro[2H-indole-3,1'-cyclopentane]-5-yl]-4-fluorobenzoate is CCS(=O)(=O)c1ccc(CCC(=O)N2CC3(CCCC3)c3cc(-c4cc(F)ccc4C(=O)OC)ccc32)cc1.
What is the InChIKey of methyl 2-[1-[3-(4-ethylsulfonylphenyl)propanoyl]spiro[2H-indole-3,1'-cyclopentane]-5-yl]-4-fluorobenzoate?
The InChIKey is INKWFMGNOKFALZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FNO5S/c1-3-39(36,37)24-11-6-21(7-12-24)8-15-29(34)33-20-31(16-4-5-17-31)27-18-22(9-14-28(27)33)26-19-23(32)10-13-25(26)30(35)38-2/h6-7,9-14,18-19H,3-5,8,15-17,20H2,1-2H3.
What are the key properties of methyl 2-[1-[3-(4-ethylsulfonylphenyl)propanoyl]spiro[2H-indole-3,1'-cyclopentane]-5-yl]-4-fluorobenzoate?
methyl 2-[1-[3-(4-ethylsulfonylphenyl)propanoyl]spiro[2H-indole-3,1'-cyclopentane]-5-yl]-4-fluorobenzoate has a molecular weight of 549.66 g/mol, XLogP of 5.86, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[3-(4-ethylsulfonylphenyl)propanoyl]spiro[2H-indole-3,1'-cyclopentane]-5-yl]-4-fluorobenzoate is sourced from PubChem (CID 158750619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).