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

C25H32N2O6S — CID 90860962

IUPAC2-[3-[2-hydroxy-1-(2-pyrrolidin-1-ylsulfonylphenyl)ethyl]-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetic acid
SMILESCc1c(C(CO)c2ccccc2S(=O)(=O)N2CCCC2)c2c(n1CC(=O)O)CC(C)(C)CC2=O
InChIInChI=1S/C25H32N2O6S/c1-16-23(24-19(27(16)14-22(30)31)12-25(2,3)13-20(24)29)18(15-28)17-8-4-5-9-21(17)34(32,33)26-10-6-7-11-26/h4-5,8-9,18,28H,6-7,10-15H2,1-3H3,(H,30,31)
InChIKeyFOXVOUYEVYDMMU-UHFFFAOYSA-N
MW488.61 g/mol
LogP2.94
Rot. Bonds7

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

2-[3-[2-hydroxy-1-(2-pyrrolidin-1-ylsulfonylphenyl)ethyl]-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetic acid (PubChem CID 90860962) has the molecular formula C25H32N2O6S and a molecular weight of 488.61 g/mol. Its IUPAC name is 2-[3-[2-hydroxy-1-(2-pyrrolidin-1-ylsulfonylphenyl)ethyl]-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-hydroxy-1-(2-pyrrolidin-1-ylsulfonylphenyl)ethyl]-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetic acid
PubChem CID90860962
Molecular FormulaC25H32N2O6S
Molecular Weight488.61 g/mol
Exact Mass488.20
IUPAC Name2-[3-[2-hydroxy-1-(2-pyrrolidin-1-ylsulfonylphenyl)ethyl]-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetic acid
SMILESCc1c(C(CO)c2ccccc2S(=O)(=O)N2CCCC2)c2c(n1CC(=O)O)CC(C)(C)CC2=O
InChIInChI=1S/C25H32N2O6S/c1-16-23(24-19(27(16)14-22(30)31)12-25(2,3)13-20(24)29)18(15-28)17-8-4-5-9-21(17)34(32,33)26-10-6-7-11-26/h4-5,8-9,18,28H,6-7,10-15H2,1-3H3,(H,30,31)
InChIKeyFOXVOUYEVYDMMU-UHFFFAOYSA-N
XLogP2.94
TPSA116.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.61
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2,6,6-trimethyl-4-oxo-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-5,7-dihydroindol-1-yl]acetic acid
CID 45255834
2-[2,5,5-trimethyl-3-(2-pyrrolidin-1-ylsulfonylphenyl)sulfanyl-6,7-dihydro-4H-indol-1-yl]acetic acid
CID 45254227
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
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-(benzenesulfonyl)-3-pyridinyl]methyl]-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetic acid
CID 56645518
2-[2,6,6-trimethyl-3-[[2-(morpholin-4-ylsulfonylamino)phenyl]methyl]-4-oxo-5,7-dihydroindol-1-yl]acetic acid
CID 56643871
2-[2,5,5-trimethyl-3-(2-morpholin-4-ylsulfonylphenyl)sulfanyl-6,7-dihydro-4H-indol-1-yl]acetic acid
CID 45256925
2-[2,6,6-trimethyl-3-[[2-[(4-methylphenyl)sulfonylamino]phenyl]methyl]-4-oxo-5,7-dihydroindol-1-yl]acetic acid
CID 56646318
2,6,6-trimethyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-1-(2-propan-2-yloxyprop-2-enyl)-5,7-dihydroindol-4-one
CID 89081627
1-(2-propan-2-ylphenyl)sulfonylpyrrolidine
CID 20754489

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-hydroxy-1-(2-pyrrolidin-1-ylsulfonylphenyl)ethyl]-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetic acid?
The IUPAC name of 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) is 2-[3-[2-hydroxy-1-(2-pyrrolidin-1-ylsulfonylphenyl)ethyl]-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[2-hydroxy-1-(2-pyrrolidin-1-ylsulfonylphenyl)ethyl]-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[2-hydroxy-1-(2-pyrrolidin-1-ylsulfonylphenyl)ethyl]-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetic acid is Cc1c(C(CO)c2ccccc2S(=O)(=O)N2CCCC2)c2c(n1CC(=O)O)CC(C)(C)CC2=O.
What is the InChIKey of 2-[3-[2-hydroxy-1-(2-pyrrolidin-1-ylsulfonylphenyl)ethyl]-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetic acid?
The InChIKey is FOXVOUYEVYDMMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O6S/c1-16-23(24-19(27(16)14-22(30)31)12-25(2,3)13-20(24)29)18(15-28)17-8-4-5-9-21(17)34(32,33)26-10-6-7-11-26/h4-5,8-9,18,28H,6-7,10-15H2,1-3H3,(H,30,31).
What are the key properties of 2-[3-[2-hydroxy-1-(2-pyrrolidin-1-ylsulfonylphenyl)ethyl]-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetic acid?
2-[3-[2-hydroxy-1-(2-pyrrolidin-1-ylsulfonylphenyl)ethyl]-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetic acid has a molecular weight of 488.61 g/mol, XLogP of 2.94, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-hydroxy-1-(2-pyrrolidin-1-ylsulfonylphenyl)ethyl]-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetic acid is sourced from PubChem (CID 90860962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).