2-[5,5-difluoro-2,6,6-trimethyl-4-oxo-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-7H-indol-1-yl]acetic acid

C24H28F2N2O5S — CID 45254427

IUPAC2-[5,5-difluoro-2,6,6-trimethyl-4-oxo-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-7H-indol-1-yl]acetic acid
SMILESCc1c(Cc2ccccc2S(=O)(=O)N2CCCC2)c2c(n1CC(=O)O)CC(C)(C)C(F)(F)C2=O
InChIInChI=1S/C24H28F2N2O5S/c1-15-17(12-16-8-4-5-9-19(16)34(32,33)27-10-6-7-11-27)21-18(28(15)14-20(29)30)13-23(2,3)24(25,26)22(21)31/h4-5,8-9H,6-7,10-14H2,1-3H3,(H,29,30)
InChIKeyVEEOHUMRSIBJCT-UHFFFAOYSA-N
MW494.56 g/mol
LogP3.66
Rot. Bonds6

About 2-[5,5-difluoro-2,6,6-trimethyl-4-oxo-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-7H-indol-1-yl]acetic acid

2-[5,5-difluoro-2,6,6-trimethyl-4-oxo-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-7H-indol-1-yl]acetic acid (PubChem CID 45254427) has the molecular formula C24H28F2N2O5S and a molecular weight of 494.56 g/mol. Its IUPAC name is 2-[5,5-difluoro-2,6,6-trimethyl-4-oxo-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-7H-indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5,5-difluoro-2,6,6-trimethyl-4-oxo-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-7H-indol-1-yl]acetic acid
PubChem CID45254427
Molecular FormulaC24H28F2N2O5S
Molecular Weight494.56 g/mol
Exact Mass494.17
IUPAC Name2-[5,5-difluoro-2,6,6-trimethyl-4-oxo-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-7H-indol-1-yl]acetic acid
SMILESCc1c(Cc2ccccc2S(=O)(=O)N2CCCC2)c2c(n1CC(=O)O)CC(C)(C)C(F)(F)C2=O
InChIInChI=1S/C24H28F2N2O5S/c1-15-17(12-16-8-4-5-9-19(16)34(32,33)27-10-6-7-11-27)21-18(28(15)14-20(29)30)13-23(2,3)24(25,26)22(21)31/h4-5,8-9H,6-7,10-14H2,1-3H3,(H,29,30)
InChIKeyVEEOHUMRSIBJCT-UHFFFAOYSA-N
XLogP3.66
TPSA96.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.56
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5,5-difluoro-2,6,6-trimethyl-4-oxo-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-7H-indol-1-yl]acetic acid?
The IUPAC name of 2-[5,5-difluoro-2,6,6-trimethyl-4-oxo-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-7H-indol-1-yl]acetic acid (CID 45254427) is 2-[5,5-difluoro-2,6,6-trimethyl-4-oxo-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-7H-indol-1-yl]acetic acid.
What is the SMILES notation for 2-[5,5-difluoro-2,6,6-trimethyl-4-oxo-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-7H-indol-1-yl]acetic acid?
The canonical SMILES for 2-[5,5-difluoro-2,6,6-trimethyl-4-oxo-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-7H-indol-1-yl]acetic acid is Cc1c(Cc2ccccc2S(=O)(=O)N2CCCC2)c2c(n1CC(=O)O)CC(C)(C)C(F)(F)C2=O.
What is the InChIKey of 2-[5,5-difluoro-2,6,6-trimethyl-4-oxo-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-7H-indol-1-yl]acetic acid?
The InChIKey is VEEOHUMRSIBJCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F2N2O5S/c1-15-17(12-16-8-4-5-9-19(16)34(32,33)27-10-6-7-11-27)21-18(28(15)14-20(29)30)13-23(2,3)24(25,26)22(21)31/h4-5,8-9H,6-7,10-14H2,1-3H3,(H,29,30).
What are the key properties of 2-[5,5-difluoro-2,6,6-trimethyl-4-oxo-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-7H-indol-1-yl]acetic acid?
2-[5,5-difluoro-2,6,6-trimethyl-4-oxo-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-7H-indol-1-yl]acetic acid has a molecular weight of 494.56 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5,5-difluoro-2,6,6-trimethyl-4-oxo-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-7H-indol-1-yl]acetic acid is sourced from PubChem (CID 45254427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).