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

C24H30N2O5S — CID 45255834

IUPAC2-[2,6,6-trimethyl-4-oxo-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-5,7-dihydroindol-1-yl]acetic acid
SMILESCc1c(Cc2ccccc2S(=O)(=O)N2CCCC2)c2c(n1CC(=O)O)CC(C)(C)CC2=O
InChIInChI=1S/C24H30N2O5S/c1-16-18(23-19(26(16)15-22(28)29)13-24(2,3)14-20(23)27)12-17-8-4-5-9-21(17)32(30,31)25-10-6-7-11-25/h4-5,8-9H,6-7,10-15H2,1-3H3,(H,28,29)
InChIKeyKZYCTBNEFCEYKY-UHFFFAOYSA-N
MW458.58 g/mol
LogP3.41
Rot. Bonds6

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

2-[2,6,6-trimethyl-4-oxo-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-5,7-dihydroindol-1-yl]acetic acid (PubChem CID 45255834) has the molecular formula C24H30N2O5S and a molecular weight of 458.58 g/mol. Its IUPAC name is 2-[2,6,6-trimethyl-4-oxo-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-5,7-dihydroindol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2,6,6-trimethyl-4-oxo-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-5,7-dihydroindol-1-yl]acetic acid
PubChem CID45255834
Molecular FormulaC24H30N2O5S
Molecular Weight458.58 g/mol
Exact Mass458.19
IUPAC Name2-[2,6,6-trimethyl-4-oxo-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-5,7-dihydroindol-1-yl]acetic acid
SMILESCc1c(Cc2ccccc2S(=O)(=O)N2CCCC2)c2c(n1CC(=O)O)CC(C)(C)CC2=O
InChIInChI=1S/C24H30N2O5S/c1-16-18(23-19(26(16)15-22(28)29)13-24(2,3)14-20(23)27)12-17-8-4-5-9-21(17)32(30,31)25-10-6-7-11-25/h4-5,8-9H,6-7,10-15H2,1-3H3,(H,28,29)
InChIKeyKZYCTBNEFCEYKY-UHFFFAOYSA-N
XLogP3.41
TPSA96.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.58
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2,5,5,6,6-pentamethyl-4-oxo-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-7H-indol-1-yl]acetic acid
CID 45254426
2-[(4E)-2,6,6-trimethyl-4-phenylmethoxyimino-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-5,7-dihydroindol-1-yl]acetic acid
CID 56646532
ethyl 2-[(4E)-2,6,6-trimethyl-4-phenylmethoxyimino-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-5,7-dihydroindol-1-yl]acetate;2-[2,6,6-trimethyl-4-oxo-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-5,7-dihydroindol-1-yl]acetic acid;2-[(4E)-2,6,6-trimethyl-4-phenylmethoxyimino-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-5,7-dihydroindol-1-yl]acetic acid
CID 172973081
propan-2-yl 2-[2,6,6-trimethyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-4-oxo-5,7-dihydroindol-1-yl]acetate
CID 45256744
2-[3-[2-hydroxy-1-(2-pyrrolidin-1-ylsulfonylphenyl)ethyl]-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetic acid
CID 90860962
2-[3-[[2-(benzenesulfonyl)-3-pyridinyl]methyl]-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetic acid
CID 56645518
2,6,6-trimethyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-1-(2-propan-2-yloxyprop-2-enyl)-5,7-dihydroindol-4-one
CID 89081627
2-[2,6,6-trimethyl-3-[[2-[(4-methylphenyl)sulfonylamino]phenyl]methyl]-4-oxo-5,7-dihydroindol-1-yl]acetic acid
CID 56646318
2-[2,6,6-trimethyl-3-[[2-(morpholin-4-ylsulfonylamino)phenyl]methyl]-4-oxo-5,7-dihydroindol-1-yl]acetic acid
CID 56643871
2-[3-[[3-(benzenesulfonyl)thiophen-2-yl]methyl]-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetic acid
CID 56643671
2-[3-[[2-(benzenesulfonamido)-5-(2,2,2-trifluoroethoxy)phenyl]methyl]-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetic acid
CID 56646747
2-[2,5,5-trimethyl-3-(2-pyrrolidin-1-ylsulfonylphenyl)sulfanyl-6,7-dihydro-4H-indol-1-yl]acetic acid
CID 45254227

Frequently Asked Questions

What is the IUPAC name of 2-[2,6,6-trimethyl-4-oxo-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-5,7-dihydroindol-1-yl]acetic acid?
The IUPAC name of 2-[2,6,6-trimethyl-4-oxo-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-5,7-dihydroindol-1-yl]acetic acid (CID 45255834) is 2-[2,6,6-trimethyl-4-oxo-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-5,7-dihydroindol-1-yl]acetic acid.
What is the SMILES notation for 2-[2,6,6-trimethyl-4-oxo-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-5,7-dihydroindol-1-yl]acetic acid?
The canonical SMILES for 2-[2,6,6-trimethyl-4-oxo-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-5,7-dihydroindol-1-yl]acetic acid is Cc1c(Cc2ccccc2S(=O)(=O)N2CCCC2)c2c(n1CC(=O)O)CC(C)(C)CC2=O.
What is the InChIKey of 2-[2,6,6-trimethyl-4-oxo-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-5,7-dihydroindol-1-yl]acetic acid?
The InChIKey is KZYCTBNEFCEYKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O5S/c1-16-18(23-19(26(16)15-22(28)29)13-24(2,3)14-20(23)27)12-17-8-4-5-9-21(17)32(30,31)25-10-6-7-11-25/h4-5,8-9H,6-7,10-15H2,1-3H3,(H,28,29).
What are the key properties of 2-[2,6,6-trimethyl-4-oxo-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-5,7-dihydroindol-1-yl]acetic acid?
2-[2,6,6-trimethyl-4-oxo-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-5,7-dihydroindol-1-yl]acetic acid has a molecular weight of 458.58 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6,6-trimethyl-4-oxo-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-5,7-dihydroindol-1-yl]acetic acid is sourced from PubChem (CID 45255834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).