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

C24H30F2N2O4S — CID 45254428

IUPAC2-[5,5-difluoro-2,6,6-trimethyl-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-4,7-dihydroindol-1-yl]acetic acid
SMILESCc1c(Cc2ccccc2S(=O)(=O)N2CCCC2)c2c(n1CC(=O)O)CC(C)(C)C(F)(F)C2
InChIInChI=1S/C24H30F2N2O4S/c1-16-18(12-17-8-4-5-9-21(17)33(31,32)27-10-6-7-11-27)19-13-24(25,26)23(2,3)14-20(19)28(16)15-22(29)30/h4-5,8-9H,6-7,10-15H2,1-3H3,(H,29,30)
InChIKeyHPGBMFNNOZNQCY-UHFFFAOYSA-N
MW480.58 g/mol
LogP4.02
Rot. Bonds6

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

2-[5,5-difluoro-2,6,6-trimethyl-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-4,7-dihydroindol-1-yl]acetic acid (PubChem CID 45254428) has the molecular formula C24H30F2N2O4S and a molecular weight of 480.58 g/mol. Its IUPAC name is 2-[5,5-difluoro-2,6,6-trimethyl-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-4,7-dihydroindol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5,5-difluoro-2,6,6-trimethyl-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-4,7-dihydroindol-1-yl]acetic acid
PubChem CID45254428
Molecular FormulaC24H30F2N2O4S
Molecular Weight480.58 g/mol
Exact Mass480.19
IUPAC Name2-[5,5-difluoro-2,6,6-trimethyl-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-4,7-dihydroindol-1-yl]acetic acid
SMILESCc1c(Cc2ccccc2S(=O)(=O)N2CCCC2)c2c(n1CC(=O)O)CC(C)(C)C(F)(F)C2
InChIInChI=1S/C24H30F2N2O4S/c1-16-18(12-17-8-4-5-9-21(17)33(31,32)27-10-6-7-11-27)19-13-24(25,26)23(2,3)14-20(19)28(16)15-22(29)30/h4-5,8-9H,6-7,10-15H2,1-3H3,(H,29,30)
InChIKeyHPGBMFNNOZNQCY-UHFFFAOYSA-N
XLogP4.02
TPSA79.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.58
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5,5-difluoro-2,6,6-trimethyl-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-4,7-dihydroindol-1-yl]acetic acid?
The IUPAC name of 2-[5,5-difluoro-2,6,6-trimethyl-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-4,7-dihydroindol-1-yl]acetic acid (CID 45254428) is 2-[5,5-difluoro-2,6,6-trimethyl-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-4,7-dihydroindol-1-yl]acetic acid.
What is the SMILES notation for 2-[5,5-difluoro-2,6,6-trimethyl-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-4,7-dihydroindol-1-yl]acetic acid?
The canonical SMILES for 2-[5,5-difluoro-2,6,6-trimethyl-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-4,7-dihydroindol-1-yl]acetic acid is Cc1c(Cc2ccccc2S(=O)(=O)N2CCCC2)c2c(n1CC(=O)O)CC(C)(C)C(F)(F)C2.
What is the InChIKey of 2-[5,5-difluoro-2,6,6-trimethyl-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-4,7-dihydroindol-1-yl]acetic acid?
The InChIKey is HPGBMFNNOZNQCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F2N2O4S/c1-16-18(12-17-8-4-5-9-21(17)33(31,32)27-10-6-7-11-27)19-13-24(25,26)23(2,3)14-20(19)28(16)15-22(29)30/h4-5,8-9H,6-7,10-15H2,1-3H3,(H,29,30).
What are the key properties of 2-[5,5-difluoro-2,6,6-trimethyl-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-4,7-dihydroindol-1-yl]acetic acid?
2-[5,5-difluoro-2,6,6-trimethyl-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-4,7-dihydroindol-1-yl]acetic acid has a molecular weight of 480.58 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5,5-difluoro-2,6,6-trimethyl-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-4,7-dihydroindol-1-yl]acetic acid is sourced from PubChem (CID 45254428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).