2-[2,5,5-trimethyl-3-[[3-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]-6,7-dihydro-4H-indol-1-yl]acetic acid

C25H34N2O5S — CID 143971585

IUPAC2-[2,5,5-trimethyl-3-[[3-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]-6,7-dihydro-4H-indol-1-yl]acetic acid
SMILESCc1c(Cc2cccc(CS(=O)(=O)N3CCOCC3)c2)c2c(n1CC(=O)O)CCC(C)(C)C2
InChIInChI=1S/C25H34N2O5S/c1-18-21(22-15-25(2,3)8-7-23(22)27(18)16-24(28)29)14-19-5-4-6-20(13-19)17-33(30,31)26-9-11-32-12-10-26/h4-6,13H,7-12,14-17H2,1-3H3,(H,28,29)
InChIKeyFELOZYVAFHLXKS-UHFFFAOYSA-N
MW474.62 g/mol
LogP3.15
Rot. Bonds7

About 2-[2,5,5-trimethyl-3-[[3-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]-6,7-dihydro-4H-indol-1-yl]acetic acid

2-[2,5,5-trimethyl-3-[[3-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]-6,7-dihydro-4H-indol-1-yl]acetic acid (PubChem CID 143971585) has the molecular formula C25H34N2O5S and a molecular weight of 474.62 g/mol. Its IUPAC name is 2-[2,5,5-trimethyl-3-[[3-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]-6,7-dihydro-4H-indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2,5,5-trimethyl-3-[[3-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]-6,7-dihydro-4H-indol-1-yl]acetic acid
PubChem CID143971585
Molecular FormulaC25H34N2O5S
Molecular Weight474.62 g/mol
Exact Mass474.22
IUPAC Name2-[2,5,5-trimethyl-3-[[3-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]-6,7-dihydro-4H-indol-1-yl]acetic acid
SMILESCc1c(Cc2cccc(CS(=O)(=O)N3CCOCC3)c2)c2c(n1CC(=O)O)CCC(C)(C)C2
InChIInChI=1S/C25H34N2O5S/c1-18-21(22-15-25(2,3)8-7-23(22)27(18)16-24(28)29)14-19-5-4-6-20(13-19)17-33(30,31)26-9-11-32-12-10-26/h4-6,13H,7-12,14-17H2,1-3H3,(H,28,29)
InChIKeyFELOZYVAFHLXKS-UHFFFAOYSA-N
XLogP3.15
TPSA88.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.62
LogP ≤ 53.15
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
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-pyrrolidin-1-ylsulfonylphenyl)sulfanyl-6,7-dihydro-4H-indol-1-yl]acetic acid
CID 45254227
3-(morpholin-4-ylsulfonylmethyl)aniline
CID 43255619
propan-2-yl 2-[2,6,6-trimethyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-4-oxo-5,7-dihydroindol-1-yl]acetate
CID 45256744
ethyl 2-[2-methyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl]acetate
CID 45255637
2-[(4E)-2,6,6-trimethyl-4-phenylmethoxyimino-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-5,7-dihydroindol-1-yl]acetic acid
CID 56646532
4-(morpholin-4-ylsulfonylmethyl)-N-(2-phenylethyl)benzamide
CID 92678255
2-[2,6,6-trimethyl-4-oxo-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-5,7-dihydroindol-1-yl]acetic acid
CID 45255834
1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxylic acid
CID 91671442
3-(piperidin-1-ylsulfonylmethyl)benzoic acid
CID 43173213
2,6,6-trimethyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-1-(2-propan-2-yloxyprop-2-enyl)-5,7-dihydroindol-4-one
CID 89081627

Frequently Asked Questions

What is the IUPAC name of 2-[2,5,5-trimethyl-3-[[3-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]-6,7-dihydro-4H-indol-1-yl]acetic acid?
The IUPAC name of 2-[2,5,5-trimethyl-3-[[3-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]-6,7-dihydro-4H-indol-1-yl]acetic acid (CID 143971585) is 2-[2,5,5-trimethyl-3-[[3-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]-6,7-dihydro-4H-indol-1-yl]acetic acid.
What is the SMILES notation for 2-[2,5,5-trimethyl-3-[[3-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]-6,7-dihydro-4H-indol-1-yl]acetic acid?
The canonical SMILES for 2-[2,5,5-trimethyl-3-[[3-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]-6,7-dihydro-4H-indol-1-yl]acetic acid is Cc1c(Cc2cccc(CS(=O)(=O)N3CCOCC3)c2)c2c(n1CC(=O)O)CCC(C)(C)C2.
What is the InChIKey of 2-[2,5,5-trimethyl-3-[[3-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]-6,7-dihydro-4H-indol-1-yl]acetic acid?
The InChIKey is FELOZYVAFHLXKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O5S/c1-18-21(22-15-25(2,3)8-7-23(22)27(18)16-24(28)29)14-19-5-4-6-20(13-19)17-33(30,31)26-9-11-32-12-10-26/h4-6,13H,7-12,14-17H2,1-3H3,(H,28,29).
What are the key properties of 2-[2,5,5-trimethyl-3-[[3-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]-6,7-dihydro-4H-indol-1-yl]acetic acid?
2-[2,5,5-trimethyl-3-[[3-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]-6,7-dihydro-4H-indol-1-yl]acetic acid has a molecular weight of 474.62 g/mol, XLogP of 3.15, 7 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-[[3-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]-6,7-dihydro-4H-indol-1-yl]acetic acid is sourced from PubChem (CID 143971585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).