methyl 2-fluoro-2-[2,6,6-trimethyl-4-oxo-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-5,7-dihydroindol-1-yl]acetate

C25H31FN2O5S — CID 45254425

IUPACmethyl 2-fluoro-2-[2,6,6-trimethyl-4-oxo-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-5,7-dihydroindol-1-yl]acetate
SMILESCOC(=O)C(F)n1c(C)c(Cc2ccccc2S(=O)(=O)N2CCCC2)c2c1CC(C)(C)CC2=O
InChIInChI=1S/C25H31FN2O5S/c1-16-18(13-17-9-5-6-10-21(17)34(31,32)27-11-7-8-12-27)22-19(14-25(2,3)15-20(22)29)28(16)23(26)24(30)33-4/h5-6,9-10,23H,7-8,11-15H2,1-4H3
InChIKeyOFPUNNASOYKMDR-UHFFFAOYSA-N
MW490.60 g/mol
LogP3.97
Rot. Bonds6

About methyl 2-fluoro-2-[2,6,6-trimethyl-4-oxo-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-5,7-dihydroindol-1-yl]acetate

methyl 2-fluoro-2-[2,6,6-trimethyl-4-oxo-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-5,7-dihydroindol-1-yl]acetate (PubChem CID 45254425) has the molecular formula C25H31FN2O5S and a molecular weight of 490.60 g/mol. Its IUPAC name is methyl 2-fluoro-2-[2,6,6-trimethyl-4-oxo-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-5,7-dihydroindol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-fluoro-2-[2,6,6-trimethyl-4-oxo-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-5,7-dihydroindol-1-yl]acetate
PubChem CID45254425
Molecular FormulaC25H31FN2O5S
Molecular Weight490.60 g/mol
Exact Mass490.19
IUPAC Namemethyl 2-fluoro-2-[2,6,6-trimethyl-4-oxo-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-5,7-dihydroindol-1-yl]acetate
SMILESCOC(=O)C(F)n1c(C)c(Cc2ccccc2S(=O)(=O)N2CCCC2)c2c1CC(C)(C)CC2=O
InChIInChI=1S/C25H31FN2O5S/c1-16-18(13-17-9-5-6-10-21(17)34(31,32)27-11-7-8-12-27)22-19(14-25(2,3)15-20(22)29)28(16)23(26)24(30)33-4/h5-6,9-10,23H,7-8,11-15H2,1-4H3
InChIKeyOFPUNNASOYKMDR-UHFFFAOYSA-N
XLogP3.97
TPSA85.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.60
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-2-[2,6,6-trimethyl-4-oxo-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-5,7-dihydroindol-1-yl]acetate?
The IUPAC name of methyl 2-fluoro-2-[2,6,6-trimethyl-4-oxo-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-5,7-dihydroindol-1-yl]acetate (CID 45254425) is methyl 2-fluoro-2-[2,6,6-trimethyl-4-oxo-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-5,7-dihydroindol-1-yl]acetate.
What is the SMILES notation for methyl 2-fluoro-2-[2,6,6-trimethyl-4-oxo-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-5,7-dihydroindol-1-yl]acetate?
The canonical SMILES for methyl 2-fluoro-2-[2,6,6-trimethyl-4-oxo-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-5,7-dihydroindol-1-yl]acetate is COC(=O)C(F)n1c(C)c(Cc2ccccc2S(=O)(=O)N2CCCC2)c2c1CC(C)(C)CC2=O.
What is the InChIKey of methyl 2-fluoro-2-[2,6,6-trimethyl-4-oxo-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-5,7-dihydroindol-1-yl]acetate?
The InChIKey is OFPUNNASOYKMDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN2O5S/c1-16-18(13-17-9-5-6-10-21(17)34(31,32)27-11-7-8-12-27)22-19(14-25(2,3)15-20(22)29)28(16)23(26)24(30)33-4/h5-6,9-10,23H,7-8,11-15H2,1-4H3.
What are the key properties of methyl 2-fluoro-2-[2,6,6-trimethyl-4-oxo-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-5,7-dihydroindol-1-yl]acetate?
methyl 2-fluoro-2-[2,6,6-trimethyl-4-oxo-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-5,7-dihydroindol-1-yl]acetate has a molecular weight of 490.60 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-2-[2,6,6-trimethyl-4-oxo-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-5,7-dihydroindol-1-yl]acetate is sourced from PubChem (CID 45254425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).