tert-butyl 2-[(4-methylphenyl)sulfonyloxymethyl]-2,3-dihydroindole-1-carboxylate

C21H25NO5S — CID 85217316

IUPACtert-butyl 2-[(4-methylphenyl)sulfonyloxymethyl]-2,3-dihydroindole-1-carboxylate
SMILESCc1ccc(S(=O)(=O)OCC2Cc3ccccc3N2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C21H25NO5S/c1-15-9-11-18(12-10-15)28(24,25)26-14-17-13-16-7-5-6-8-19(16)22(17)20(23)27-21(2,3)4/h5-12,17H,13-14H2,1-4H3
InChIKeyHVQXQXAFZNTWRY-UHFFFAOYSA-N
MW403.50 g/mol
LogP4.07
Rot. Bonds4

About tert-butyl 2-[(4-methylphenyl)sulfonyloxymethyl]-2,3-dihydroindole-1-carboxylate

tert-butyl 2-[(4-methylphenyl)sulfonyloxymethyl]-2,3-dihydroindole-1-carboxylate (PubChem CID 85217316) has the molecular formula C21H25NO5S and a molecular weight of 403.50 g/mol. Its IUPAC name is tert-butyl 2-[(4-methylphenyl)sulfonyloxymethyl]-2,3-dihydroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(4-methylphenyl)sulfonyloxymethyl]-2,3-dihydroindole-1-carboxylate
PubChem CID85217316
Molecular FormulaC21H25NO5S
Molecular Weight403.50 g/mol
Exact Mass403.15
IUPAC Nametert-butyl 2-[(4-methylphenyl)sulfonyloxymethyl]-2,3-dihydroindole-1-carboxylate
SMILESCc1ccc(S(=O)(=O)OCC2Cc3ccccc3N2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C21H25NO5S/c1-15-9-11-18(12-10-15)28(24,25)26-14-17-13-16-7-5-6-8-19(16)22(17)20(23)27-21(2,3)4/h5-12,17H,13-14H2,1-4H3
InChIKeyHVQXQXAFZNTWRY-UHFFFAOYSA-N
XLogP4.07
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze tert-butyl 2-[(4-methylphenyl)sulfonyloxymethyl]-2,3-dihydroindole-1-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

tert-butyl (2S)-2-(ethoxymethyl)-2,3-dihydroindole-1-carboxylate
CID 175968649
tert-butyl 2-(hydroxymethyl)-5-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 86691871
tert-butyl (2R)-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 11760051
tert-butyl 2-[[(1E,5Z)-4-methylhepta-1,5-dienyl]sulfonyloxymethyl]-2,3-dihydroindole-1-carboxylate
CID 166944270
tert-butyl (3S,4S)-3,4-bis[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 169122956
tert-butyl 3-[(4-methylphenyl)sulfonyloxymethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 87603918
tert-butyl (2R,3S)-3-hydroxy-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 171504587
tert-butyl 2-hydroxy-2,3-dihydroindole-1-carboxylate
CID 11287775
1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carboxylate
CID 78438994
tert-butyl (3S)-3-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 86327892
tert-butyl (3S)-3-[(1S)-1-hydroxy-2-(4-methylphenyl)sulfonyloxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 169016219
tert-butyl 2,2-dimethyl-5-[(4-methylphenyl)sulfonyloxymethyl]-1,3-oxazolidine-3-carboxylate
CID 154881588

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4-methylphenyl)sulfonyloxymethyl]-2,3-dihydroindole-1-carboxylate?
The IUPAC name of tert-butyl 2-[(4-methylphenyl)sulfonyloxymethyl]-2,3-dihydroindole-1-carboxylate (CID 85217316) is tert-butyl 2-[(4-methylphenyl)sulfonyloxymethyl]-2,3-dihydroindole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(4-methylphenyl)sulfonyloxymethyl]-2,3-dihydroindole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(4-methylphenyl)sulfonyloxymethyl]-2,3-dihydroindole-1-carboxylate is Cc1ccc(S(=O)(=O)OCC2Cc3ccccc3N2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 2-[(4-methylphenyl)sulfonyloxymethyl]-2,3-dihydroindole-1-carboxylate?
The InChIKey is HVQXQXAFZNTWRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO5S/c1-15-9-11-18(12-10-15)28(24,25)26-14-17-13-16-7-5-6-8-19(16)22(17)20(23)27-21(2,3)4/h5-12,17H,13-14H2,1-4H3.
What are the key properties of tert-butyl 2-[(4-methylphenyl)sulfonyloxymethyl]-2,3-dihydroindole-1-carboxylate?
tert-butyl 2-[(4-methylphenyl)sulfonyloxymethyl]-2,3-dihydroindole-1-carboxylate has a molecular weight of 403.50 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4-methylphenyl)sulfonyloxymethyl]-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 85217316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).