tert-butyl 3-methylsulfonyl-2,3-dihydroindole-1-carboxylate;tert-butyl 3-methylsulfonylindole-1-carboxylate;3-methylsulfonyl-2,3-dihydro-1H-indole;3-methylsulfonyl-1H-indole

C46H56N4O12S4 — CID 167658879

IUPACtert-butyl 3-methylsulfonyl-2,3-dihydroindole-1-carboxylate;tert-butyl 3-methylsulfonylindole-1-carboxylate;3-methylsulfonyl-2,3-dihydro-1H-indole;3-methylsulfonyl-1H-indole
SMILESCC(C)(C)OC(=O)N1CC(S(C)(=O)=O)c2ccccc21.CC(C)(C)OC(=O)n1cc(S(C)(=O)=O)c2ccccc21.CS(=O)(=O)C1CNc2ccccc21.CS(=O)(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C14H19NO4S.C14H17NO4S.C9H11NO2S.C9H9NO2S/c2*1-14(2,3)19-13(16)15-9-12(20(4,17)18)10-7-5-6-8-11(10)15;2*1-13(11,12)9-6-10-8-5-3-2-4-7(8)9/h5-8,12H,9H2,1-4H3;5-9H,1-4H3;2-5,9-10H,6H2,1H3;2-6,10H,1H3
InChIKeyRQXLBAAKDWADFW-UHFFFAOYSA-N
MW985.24 g/mol
LogP8.12
Rot. Bonds4

About tert-butyl 3-methylsulfonyl-2,3-dihydroindole-1-carboxylate;tert-butyl 3-methylsulfonylindole-1-carboxylate;3-methylsulfonyl-2,3-dihydro-1H-indole;3-methylsulfonyl-1H-indole

tert-butyl 3-methylsulfonyl-2,3-dihydroindole-1-carboxylate;tert-butyl 3-methylsulfonylindole-1-carboxylate;3-methylsulfonyl-2,3-dihydro-1H-indole;3-methylsulfonyl-1H-indole (PubChem CID 167658879) has the molecular formula C46H56N4O12S4 and a molecular weight of 985.24 g/mol. Its IUPAC name is tert-butyl 3-methylsulfonyl-2,3-dihydroindole-1-carboxylate;tert-butyl 3-methylsulfonylindole-1-carboxylate;3-methylsulfonyl-2,3-dihydro-1H-indole;3-methylsulfonyl-1H-indole.

Molecular Properties

Compound Nametert-butyl 3-methylsulfonyl-2,3-dihydroindole-1-carboxylate;tert-butyl 3-methylsulfonylindole-1-carboxylate;3-methylsulfonyl-2,3-dihydro-1H-indole;3-methylsulfonyl-1H-indole
PubChem CID167658879
Molecular FormulaC46H56N4O12S4
Molecular Weight985.24 g/mol
Exact Mass984.28
IUPAC Nametert-butyl 3-methylsulfonyl-2,3-dihydroindole-1-carboxylate;tert-butyl 3-methylsulfonylindole-1-carboxylate;3-methylsulfonyl-2,3-dihydro-1H-indole;3-methylsulfonyl-1H-indole
SMILESCC(C)(C)OC(=O)N1CC(S(C)(=O)=O)c2ccccc21.CC(C)(C)OC(=O)n1cc(S(C)(=O)=O)c2ccccc21.CS(=O)(=O)C1CNc2ccccc21.CS(=O)(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C14H19NO4S.C14H17NO4S.C9H11NO2S.C9H9NO2S/c2*1-14(2,3)19-13(16)15-9-12(20(4,17)18)10-7-5-6-8-11(10)15;2*1-13(11,12)9-6-10-8-5-3-2-4-7(8)9/h5-8,12H,9H2,1-4H3;5-9H,1-4H3;2-5,9-10H,6H2,1H3;2-6,10H,1H3
InChIKeyRQXLBAAKDWADFW-UHFFFAOYSA-N
XLogP8.12
TPSA225.15 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500985.24
LogP ≤ 58.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-methylsulfonyl-2,3-dihydroindole-1-carboxylate;tert-butyl 3-methylsulfonylindole-1-carboxylate;3-methylsulfonyl-2,3-dihydro-1H-indole;3-methylsulfonyl-1H-indole?
The IUPAC name of tert-butyl 3-methylsulfonyl-2,3-dihydroindole-1-carboxylate;tert-butyl 3-methylsulfonylindole-1-carboxylate;3-methylsulfonyl-2,3-dihydro-1H-indole;3-methylsulfonyl-1H-indole (CID 167658879) is tert-butyl 3-methylsulfonyl-2,3-dihydroindole-1-carboxylate;tert-butyl 3-methylsulfonylindole-1-carboxylate;3-methylsulfonyl-2,3-dihydro-1H-indole;3-methylsulfonyl-1H-indole.
What is the SMILES notation for tert-butyl 3-methylsulfonyl-2,3-dihydroindole-1-carboxylate;tert-butyl 3-methylsulfonylindole-1-carboxylate;3-methylsulfonyl-2,3-dihydro-1H-indole;3-methylsulfonyl-1H-indole?
The canonical SMILES for tert-butyl 3-methylsulfonyl-2,3-dihydroindole-1-carboxylate;tert-butyl 3-methylsulfonylindole-1-carboxylate;3-methylsulfonyl-2,3-dihydro-1H-indole;3-methylsulfonyl-1H-indole is CC(C)(C)OC(=O)N1CC(S(C)(=O)=O)c2ccccc21.CC(C)(C)OC(=O)n1cc(S(C)(=O)=O)c2ccccc21.CS(=O)(=O)C1CNc2ccccc21.CS(=O)(=O)c1c[nH]c2ccccc12.
What is the InChIKey of tert-butyl 3-methylsulfonyl-2,3-dihydroindole-1-carboxylate;tert-butyl 3-methylsulfonylindole-1-carboxylate;3-methylsulfonyl-2,3-dihydro-1H-indole;3-methylsulfonyl-1H-indole?
The InChIKey is RQXLBAAKDWADFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S.C14H17NO4S.C9H11NO2S.C9H9NO2S/c2*1-14(2,3)19-13(16)15-9-12(20(4,17)18)10-7-5-6-8-11(10)15;2*1-13(11,12)9-6-10-8-5-3-2-4-7(8)9/h5-8,12H,9H2,1-4H3;5-9H,1-4H3;2-5,9-10H,6H2,1H3;2-6,10H,1H3.
What are the key properties of tert-butyl 3-methylsulfonyl-2,3-dihydroindole-1-carboxylate;tert-butyl 3-methylsulfonylindole-1-carboxylate;3-methylsulfonyl-2,3-dihydro-1H-indole;3-methylsulfonyl-1H-indole?
tert-butyl 3-methylsulfonyl-2,3-dihydroindole-1-carboxylate;tert-butyl 3-methylsulfonylindole-1-carboxylate;3-methylsulfonyl-2,3-dihydro-1H-indole;3-methylsulfonyl-1H-indole has a molecular weight of 985.24 g/mol, XLogP of 8.12, 4 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-methylsulfonyl-2,3-dihydroindole-1-carboxylate;tert-butyl 3-methylsulfonylindole-1-carboxylate;3-methylsulfonyl-2,3-dihydro-1H-indole;3-methylsulfonyl-1H-indole is sourced from PubChem (CID 167658879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).