[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate

C25H30N2O5S — CID 43028156

IUPAC[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
SMILESCC1CCC(N(C)C(=O)COC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)CC1
InChIInChI=1S/C25H30N2O5S/c1-18-10-12-21(13-11-18)26(2)24(28)17-32-25(29)20-7-5-8-22(16-20)33(30,31)27-15-14-19-6-3-4-9-23(19)27/h3-9,16,18,21H,10-15,17H2,1-2H3
InChIKeyRYACVPUMDJUTFF-UHFFFAOYSA-N
MW470.59 g/mol
LogP3.63
Rot. Bonds6

About [2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate

[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate (PubChem CID 43028156) has the molecular formula C25H30N2O5S and a molecular weight of 470.59 g/mol. Its IUPAC name is [2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate.

Molecular Properties

Compound Name[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
PubChem CID43028156
Molecular FormulaC25H30N2O5S
Molecular Weight470.59 g/mol
Exact Mass470.19
IUPAC Name[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
SMILESCC1CCC(N(C)C(=O)COC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)CC1
InChIInChI=1S/C25H30N2O5S/c1-18-10-12-21(13-11-18)26(2)24(28)17-32-25(29)20-7-5-8-22(16-20)33(30,31)27-15-14-19-6-3-4-9-23(19)27/h3-9,16,18,21H,10-15,17H2,1-2H3
InChIKeyRYACVPUMDJUTFF-UHFFFAOYSA-N
XLogP3.63
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.59
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 25425875
2-oxopropyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 5122086
[2-(methylamino)-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 8663402
[2-(cyclohexylamino)-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 2551475
[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 42524169
[2-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 42524166
[2-(tert-butylamino)-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 2406740
[2-(3-bromophenyl)-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 23960074
(2-anilino-2-oxoethyl) 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 2551453
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 2999680
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 29386743
[2-(2-ethoxyanilino)-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 29141875

Frequently Asked Questions

What is the IUPAC name of [2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate?
The IUPAC name of [2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate (CID 43028156) is [2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate.
What is the SMILES notation for [2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate?
The canonical SMILES for [2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate is CC1CCC(N(C)C(=O)COC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)CC1.
What is the InChIKey of [2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate?
The InChIKey is RYACVPUMDJUTFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O5S/c1-18-10-12-21(13-11-18)26(2)24(28)17-32-25(29)20-7-5-8-22(16-20)33(30,31)27-15-14-19-6-3-4-9-23(19)27/h3-9,16,18,21H,10-15,17H2,1-2H3.
What are the key properties of [2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate?
[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate has a molecular weight of 470.59 g/mol, XLogP of 3.63, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate is sourced from PubChem (CID 43028156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).