[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate

C22H22N2O5S — CID 55385496

IUPAC[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
SMILESCc1[nH]c2ccccc2c1C(=O)C(C)OC(=O)c1ccc2c(c1)CCN2S(C)(=O)=O
InChIInChI=1S/C22H22N2O5S/c1-13-20(17-6-4-5-7-18(17)23-13)21(25)14(2)29-22(26)16-8-9-19-15(12-16)10-11-24(19)30(3,27)28/h4-9,12,14,23H,10-11H2,1-3H3
InChIKeyAXGCHBWZRAJEFY-UHFFFAOYSA-N
MW426.49 g/mol
LogP3.23
Rot. Bonds5

About [1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate

[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate (PubChem CID 55385496) has the molecular formula C22H22N2O5S and a molecular weight of 426.49 g/mol. Its IUPAC name is [1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate.

Molecular Properties

Compound Name[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
PubChem CID55385496
Molecular FormulaC22H22N2O5S
Molecular Weight426.49 g/mol
Exact Mass426.12
IUPAC Name[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
SMILESCc1[nH]c2ccccc2c1C(=O)C(C)OC(=O)c1ccc2c(c1)CCN2S(C)(=O)=O
InChIInChI=1S/C22H22N2O5S/c1-13-20(17-6-4-5-7-18(17)23-13)21(25)14(2)29-22(26)16-8-9-19-15(12-16)10-11-24(19)30(3,27)28/h4-9,12,14,23H,10-11H2,1-3H3
InChIKeyAXGCHBWZRAJEFY-UHFFFAOYSA-N
XLogP3.23
TPSA96.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S)-1-amino-1-oxopropan-2-yl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 8783625
[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204266
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7417297
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-bromobenzoate
CID 7889689
[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-cyanobenzoate
CID 16522679
[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 9304056
[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 18080330
[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-(cyclopropylsulfamoyl)benzoate
CID 46818423
(2-amino-2-oxo-1-phenylethyl) 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 46691627
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 8525966
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate
CID 7859918
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzoate
CID 25349949

Frequently Asked Questions

What is the IUPAC name of [1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate?
The IUPAC name of [1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate (CID 55385496) is [1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate.
What is the SMILES notation for [1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate?
The canonical SMILES for [1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate is Cc1[nH]c2ccccc2c1C(=O)C(C)OC(=O)c1ccc2c(c1)CCN2S(C)(=O)=O.
What is the InChIKey of [1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate?
The InChIKey is AXGCHBWZRAJEFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5S/c1-13-20(17-6-4-5-7-18(17)23-13)21(25)14(2)29-22(26)16-8-9-19-15(12-16)10-11-24(19)30(3,27)28/h4-9,12,14,23H,10-11H2,1-3H3.
What are the key properties of [1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate?
[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate has a molecular weight of 426.49 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate is sourced from PubChem (CID 55385496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).