propan-2-yl 3-acetyl-1-(benzenesulfonyl)indole-5-carboxylate

C20H19NO5S — CID 21304522

IUPACpropan-2-yl 3-acetyl-1-(benzenesulfonyl)indole-5-carboxylate
SMILESCC(=O)c1cn(S(=O)(=O)c2ccccc2)c2ccc(C(=O)OC(C)C)cc12
InChIInChI=1S/C20H19NO5S/c1-13(2)26-20(23)15-9-10-19-17(11-15)18(14(3)22)12-21(19)27(24,25)16-7-5-4-6-8-16/h4-13H,1-3H3
InChIKeyNGASAZDMBUACAP-UHFFFAOYSA-N
MW385.44 g/mol
LogP3.65
Rot. Bonds5

About propan-2-yl 3-acetyl-1-(benzenesulfonyl)indole-5-carboxylate

propan-2-yl 3-acetyl-1-(benzenesulfonyl)indole-5-carboxylate (PubChem CID 21304522) has the molecular formula C20H19NO5S and a molecular weight of 385.44 g/mol. Its IUPAC name is propan-2-yl 3-acetyl-1-(benzenesulfonyl)indole-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 3-acetyl-1-(benzenesulfonyl)indole-5-carboxylate
PubChem CID21304522
Molecular FormulaC20H19NO5S
Molecular Weight385.44 g/mol
Exact Mass385.10
IUPAC Namepropan-2-yl 3-acetyl-1-(benzenesulfonyl)indole-5-carboxylate
SMILESCC(=O)c1cn(S(=O)(=O)c2ccccc2)c2ccc(C(=O)OC(C)C)cc12
InChIInChI=1S/C20H19NO5S/c1-13(2)26-20(23)15-9-10-19-17(11-15)18(14(3)22)12-21(19)27(24,25)16-7-5-4-6-8-16/h4-13H,1-3H3
InChIKeyNGASAZDMBUACAP-UHFFFAOYSA-N
XLogP3.65
TPSA82.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze propan-2-yl 3-acetyl-1-(benzenesulfonyl)indole-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

Methyl 1-(benzenesulfonyl)-1H-indole-3-carboxylate
CID 3829008
methyl 1-(oxan-4-ylmethyl)-3-[(2,2,3,3-tetramethylcyclopropyl)carbonyl]-1H-indole-5-carboxylate
CID 11516830
Methyl 9-(3-morpholinosulfonylpropyl)-5,6,7,8-tetrahydrocarbazole-3-carboxylate
CID 44192213
Methyl 9-[3-(dimethylsulfamoyl)propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate
CID 44193525
Methyl 9-[3-(azetidin-1-ylsulfonyl)propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate
CID 57395481
Methyl 9-[3-(benzenesulfonyl)propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate
CID 57395483
Methyl 9-[3-[(3,5-difluorophenyl)sulfonylamino]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate
CID 57399011
ethyl 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-2-methylindole-5-carboxylate;hydrochloride
CID 140959830
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 2410032
[2-(1H-indol-3-yl)-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 2462632
[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 3-[cyclohexyl(methyl)sulfamoyl]benzoate
CID 2503118
[2-(1H-indol-3-yl)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 2689625

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-acetyl-1-(benzenesulfonyl)indole-5-carboxylate?
The IUPAC name of propan-2-yl 3-acetyl-1-(benzenesulfonyl)indole-5-carboxylate (CID 21304522) is propan-2-yl 3-acetyl-1-(benzenesulfonyl)indole-5-carboxylate.
What is the SMILES notation for propan-2-yl 3-acetyl-1-(benzenesulfonyl)indole-5-carboxylate?
The canonical SMILES for propan-2-yl 3-acetyl-1-(benzenesulfonyl)indole-5-carboxylate is CC(=O)c1cn(S(=O)(=O)c2ccccc2)c2ccc(C(=O)OC(C)C)cc12.
What is the InChIKey of propan-2-yl 3-acetyl-1-(benzenesulfonyl)indole-5-carboxylate?
The InChIKey is NGASAZDMBUACAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO5S/c1-13(2)26-20(23)15-9-10-19-17(11-15)18(14(3)22)12-21(19)27(24,25)16-7-5-4-6-8-16/h4-13H,1-3H3.
What are the key properties of propan-2-yl 3-acetyl-1-(benzenesulfonyl)indole-5-carboxylate?
propan-2-yl 3-acetyl-1-(benzenesulfonyl)indole-5-carboxylate has a molecular weight of 385.44 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-acetyl-1-(benzenesulfonyl)indole-5-carboxylate is sourced from PubChem (CID 21304522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).