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

C23H30N2O4S2 — CID 45254227

IUPAC2-[2,5,5-trimethyl-3-(2-pyrrolidin-1-ylsulfonylphenyl)sulfanyl-6,7-dihydro-4H-indol-1-yl]acetic acid
SMILESCc1c(Sc2ccccc2S(=O)(=O)N2CCCC2)c2c(n1CC(=O)O)CCC(C)(C)C2
InChIInChI=1S/C23H30N2O4S2/c1-16-22(17-14-23(2,3)11-10-18(17)25(16)15-21(26)27)30-19-8-4-5-9-20(19)31(28,29)24-12-6-7-13-24/h4-5,8-9H,6-7,10-15H2,1-3H3,(H,26,27)
InChIKeyNJOXVTSILUQABK-UHFFFAOYSA-N
MW462.64 g/mol
LogP4.33
Rot. Bonds6

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

2-[2,5,5-trimethyl-3-(2-pyrrolidin-1-ylsulfonylphenyl)sulfanyl-6,7-dihydro-4H-indol-1-yl]acetic acid (PubChem CID 45254227) has the molecular formula C23H30N2O4S2 and a molecular weight of 462.64 g/mol. Its IUPAC name is 2-[2,5,5-trimethyl-3-(2-pyrrolidin-1-ylsulfonylphenyl)sulfanyl-6,7-dihydro-4H-indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2,5,5-trimethyl-3-(2-pyrrolidin-1-ylsulfonylphenyl)sulfanyl-6,7-dihydro-4H-indol-1-yl]acetic acid
PubChem CID45254227
Molecular FormulaC23H30N2O4S2
Molecular Weight462.64 g/mol
Exact Mass462.16
IUPAC Name2-[2,5,5-trimethyl-3-(2-pyrrolidin-1-ylsulfonylphenyl)sulfanyl-6,7-dihydro-4H-indol-1-yl]acetic acid
SMILESCc1c(Sc2ccccc2S(=O)(=O)N2CCCC2)c2c(n1CC(=O)O)CCC(C)(C)C2
InChIInChI=1S/C23H30N2O4S2/c1-16-22(17-14-23(2,3)11-10-18(17)25(16)15-21(26)27)30-19-8-4-5-9-20(19)31(28,29)24-12-6-7-13-24/h4-5,8-9H,6-7,10-15H2,1-3H3,(H,26,27)
InChIKeyNJOXVTSILUQABK-UHFFFAOYSA-N
XLogP4.33
TPSA79.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.64
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2,5,5-trimethyl-3-(2-morpholin-4-ylsulfonylphenyl)sulfanyl-6,7-dihydro-4H-indol-1-yl]acetic acid
CID 45256925
ethyl 2-[2,3,5-trimethyl-4-(2-pyrrolidin-1-ylsulfonylphenyl)sulfanylpyrrol-1-yl]acetate
CID 123296671
2-[2,6,6-trimethyl-4-oxo-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-5,7-dihydroindol-1-yl]acetic acid
CID 45255834
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-[(4E)-2,6,6-trimethyl-4-phenylmethoxyimino-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-5,7-dihydroindol-1-yl]acetic acid
CID 56646532
2-[2,5,5,6,6-pentamethyl-4-oxo-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-7H-indol-1-yl]acetic acid
CID 45254426
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-[2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]-4,5,6,7-tetrahydroindol-1-yl]acetic acid
CID 45254808
ethyl 2-[5-amino-3-(4-chlorosulfonylphenyl)sulfanyl-2,5-dimethyl-6,7-dihydro-4H-indol-1-yl]acetate
CID 143971602
[(3S)-1-(2-chlorophenyl)sulfonyl-3-ethylpiperidin-3-yl]methanol
CID 97133385
ethyl 2-[2-methyl-5-phenyl-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrrol-1-yl]acetate;2-[4-isocyano-2-methyl-5-phenyl-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrrol-1-yl]acetic acid
CID 159779131
ethyl 2-[2-methyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl]acetate
CID 45255637

Frequently Asked Questions

What is the IUPAC name of 2-[2,5,5-trimethyl-3-(2-pyrrolidin-1-ylsulfonylphenyl)sulfanyl-6,7-dihydro-4H-indol-1-yl]acetic acid?
The IUPAC name of 2-[2,5,5-trimethyl-3-(2-pyrrolidin-1-ylsulfonylphenyl)sulfanyl-6,7-dihydro-4H-indol-1-yl]acetic acid (CID 45254227) is 2-[2,5,5-trimethyl-3-(2-pyrrolidin-1-ylsulfonylphenyl)sulfanyl-6,7-dihydro-4H-indol-1-yl]acetic acid.
What is the SMILES notation for 2-[2,5,5-trimethyl-3-(2-pyrrolidin-1-ylsulfonylphenyl)sulfanyl-6,7-dihydro-4H-indol-1-yl]acetic acid?
The canonical SMILES for 2-[2,5,5-trimethyl-3-(2-pyrrolidin-1-ylsulfonylphenyl)sulfanyl-6,7-dihydro-4H-indol-1-yl]acetic acid is Cc1c(Sc2ccccc2S(=O)(=O)N2CCCC2)c2c(n1CC(=O)O)CCC(C)(C)C2.
What is the InChIKey of 2-[2,5,5-trimethyl-3-(2-pyrrolidin-1-ylsulfonylphenyl)sulfanyl-6,7-dihydro-4H-indol-1-yl]acetic acid?
The InChIKey is NJOXVTSILUQABK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O4S2/c1-16-22(17-14-23(2,3)11-10-18(17)25(16)15-21(26)27)30-19-8-4-5-9-20(19)31(28,29)24-12-6-7-13-24/h4-5,8-9H,6-7,10-15H2,1-3H3,(H,26,27).
What are the key properties of 2-[2,5,5-trimethyl-3-(2-pyrrolidin-1-ylsulfonylphenyl)sulfanyl-6,7-dihydro-4H-indol-1-yl]acetic acid?
2-[2,5,5-trimethyl-3-(2-pyrrolidin-1-ylsulfonylphenyl)sulfanyl-6,7-dihydro-4H-indol-1-yl]acetic acid has a molecular weight of 462.64 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,5,5-trimethyl-3-(2-pyrrolidin-1-ylsulfonylphenyl)sulfanyl-6,7-dihydro-4H-indol-1-yl]acetic acid is sourced from PubChem (CID 45254227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).