tert-butyl 2-acetyl-1-(4-methylphenyl)sulfonyl-3H-indole-2-carboxylate

C22H25NO5S — CID 102502061

IUPACtert-butyl 2-acetyl-1-(4-methylphenyl)sulfonyl-3H-indole-2-carboxylate
SMILESCC(=O)C1(C(=O)OC(C)(C)C)Cc2ccccc2N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H25NO5S/c1-15-10-12-18(13-11-15)29(26,27)23-19-9-7-6-8-17(19)14-22(23,16(2)24)20(25)28-21(3,4)5/h6-13H,14H2,1-5H3
InChIKeyBNVJYLRBXLIMFY-UHFFFAOYSA-N
MW415.51 g/mol
LogP3.42
Rot. Bonds4

About tert-butyl 2-acetyl-1-(4-methylphenyl)sulfonyl-3H-indole-2-carboxylate

tert-butyl 2-acetyl-1-(4-methylphenyl)sulfonyl-3H-indole-2-carboxylate (PubChem CID 102502061) has the molecular formula C22H25NO5S and a molecular weight of 415.51 g/mol. Its IUPAC name is tert-butyl 2-acetyl-1-(4-methylphenyl)sulfonyl-3H-indole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-acetyl-1-(4-methylphenyl)sulfonyl-3H-indole-2-carboxylate
PubChem CID102502061
Molecular FormulaC22H25NO5S
Molecular Weight415.51 g/mol
Exact Mass415.15
IUPAC Nametert-butyl 2-acetyl-1-(4-methylphenyl)sulfonyl-3H-indole-2-carboxylate
SMILESCC(=O)C1(C(=O)OC(C)(C)C)Cc2ccccc2N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H25NO5S/c1-15-10-12-18(13-11-15)29(26,27)23-19-9-7-6-8-17(19)14-22(23,16(2)24)20(25)28-21(3,4)5/h6-13H,14H2,1-5H3
InChIKeyBNVJYLRBXLIMFY-UHFFFAOYSA-N
XLogP3.42
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.51
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[2-(4-methylphenyl)sulfonylethynyl]-3-oxo-1H-indene-2-carboxylate
CID 102157974
tert-butyl (2R,3R)-3-bromo-1-(4-methylphenyl)sulfonyl-4-oxo-2-propyl-2H-quinoline-3-carboxylate
CID 102194220
ethyl 4-fluoro-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1-benzazepine-4-carboxylate
CID 118432206
tert-butyl 2-[(4-methylphenyl)sulfonyloxymethyl]-2,3-dihydroindole-1-carboxylate
CID 85217316
tert-butyl (2R,3R,4R)-3-fluoro-4-hydroxy-1-(4-methylphenyl)sulfonyl-2-phenyl-2,4-dihydroquinoline-3-carboxylate
CID 139092199
2-[(E)-3-cyclohexylprop-1-enyl]-2-methyl-1-(4-methylphenyl)sulfonyl-3H-indole
CID 10982458
tert-butyl (4-methylphenyl)sulfonylformate
CID 175694801
1-(4-methylphenyl)sulfonyl-2-prop-1-en-2-yl-2,3-dihydroindole
CID 10519271
1-(benzenesulfonyl)-2-methoxycarbonyl-5-(2-oxopropyl)-3H-indole-2-carboxylic acid
CID 67650283
benzyl 2-[(E)-1-(4-methylphenyl)sulfonylprop-1-en-2-yl]-2,3-dihydroindole-1-carboxylate
CID 102122697
tert-butyl N-[1-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl]carbamate
CID 132517243
tert-butyl 1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-2-oxo-3H-indene-1-carboxylate
CID 102392777

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-acetyl-1-(4-methylphenyl)sulfonyl-3H-indole-2-carboxylate?
The IUPAC name of tert-butyl 2-acetyl-1-(4-methylphenyl)sulfonyl-3H-indole-2-carboxylate (CID 102502061) is tert-butyl 2-acetyl-1-(4-methylphenyl)sulfonyl-3H-indole-2-carboxylate.
What is the SMILES notation for tert-butyl 2-acetyl-1-(4-methylphenyl)sulfonyl-3H-indole-2-carboxylate?
The canonical SMILES for tert-butyl 2-acetyl-1-(4-methylphenyl)sulfonyl-3H-indole-2-carboxylate is CC(=O)C1(C(=O)OC(C)(C)C)Cc2ccccc2N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of tert-butyl 2-acetyl-1-(4-methylphenyl)sulfonyl-3H-indole-2-carboxylate?
The InChIKey is BNVJYLRBXLIMFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO5S/c1-15-10-12-18(13-11-15)29(26,27)23-19-9-7-6-8-17(19)14-22(23,16(2)24)20(25)28-21(3,4)5/h6-13H,14H2,1-5H3.
What are the key properties of tert-butyl 2-acetyl-1-(4-methylphenyl)sulfonyl-3H-indole-2-carboxylate?
tert-butyl 2-acetyl-1-(4-methylphenyl)sulfonyl-3H-indole-2-carboxylate has a molecular weight of 415.51 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-acetyl-1-(4-methylphenyl)sulfonyl-3H-indole-2-carboxylate is sourced from PubChem (CID 102502061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).