[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate

C20H19NO5S — CID 18080330

IUPAC[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
SMILESCc1[nH]c2ccccc2c1C(=O)C(C)OC(=O)c1ccccc1S(C)(=O)=O
InChIInChI=1S/C20H19NO5S/c1-12-18(14-8-4-6-10-16(14)21-12)19(22)13(2)26-20(23)15-9-5-7-11-17(15)27(3,24)25/h4-11,13,21H,1-3H3
InChIKeyMFWNDWWPHGSZAB-UHFFFAOYSA-N
MW385.44 g/mol
LogP3.31
Rot. Bonds5

About [1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate

[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate (PubChem CID 18080330) has the molecular formula C20H19NO5S and a molecular weight of 385.44 g/mol. Its IUPAC name is [1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate.

Molecular Properties

Compound Name[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
PubChem CID18080330
Molecular FormulaC20H19NO5S
Molecular Weight385.44 g/mol
Exact Mass385.10
IUPAC Name[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
SMILESCc1[nH]c2ccccc2c1C(=O)C(C)OC(=O)c1ccccc1S(C)(=O)=O
InChIInChI=1S/C20H19NO5S/c1-12-18(14-8-4-6-10-16(14)21-12)19(22)13(2)26-20(23)15-9-5-7-11-17(15)27(3,24)25/h4-11,13,21H,1-3H3
InChIKeyMFWNDWWPHGSZAB-UHFFFAOYSA-N
XLogP3.31
TPSA93.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-chlorobenzoate
CID 7477053
[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2,3-dimethoxybenzoate
CID 51483799
[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-benzoylbenzoate
CID 7865550
[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 1H-indole-3-carboxylate
CID 7517605
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-nitrobenzoate
CID 30825015
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2,3,4-trimethoxybenzoate
CID 7758516
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate
CID 7372650
[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate
CID 42983756
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-bromobenzoate
CID 7889689
[(2S)-1-oxo-1-phenylpropan-2-yl] 2-methylsulfonylbenzoate
CID 39939300
[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 16506315
[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] furan-2-carboxylate
CID 16540533

Frequently Asked Questions

What is the IUPAC name of [1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate?
The IUPAC name of [1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate (CID 18080330) is [1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate.
What is the SMILES notation for [1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate?
The canonical SMILES for [1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate is Cc1[nH]c2ccccc2c1C(=O)C(C)OC(=O)c1ccccc1S(C)(=O)=O.
What is the InChIKey of [1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate?
The InChIKey is MFWNDWWPHGSZAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO5S/c1-12-18(14-8-4-6-10-16(14)21-12)19(22)13(2)26-20(23)15-9-5-7-11-17(15)27(3,24)25/h4-11,13,21H,1-3H3.
What are the key properties of [1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate?
[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate has a molecular weight of 385.44 g/mol, XLogP of 3.31, 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] 2-methylsulfonylbenzoate is sourced from PubChem (CID 18080330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).