tert-butyl N-[[6-bromo-5-methoxy-1-(4-methylphenyl)sulfonylindol-2-yl]methyl]carbamate

C22H25BrN2O5S — CID 171518563

IUPACtert-butyl N-[[6-bromo-5-methoxy-1-(4-methylphenyl)sulfonylindol-2-yl]methyl]carbamate
SMILESCOc1cc2cc(CNC(=O)OC(C)(C)C)n(S(=O)(=O)c3ccc(C)cc3)c2cc1Br
InChIInChI=1S/C22H25BrN2O5S/c1-14-6-8-17(9-7-14)31(27,28)25-16(13-24-21(26)30-22(2,3)4)10-15-11-20(29-5)18(23)12-19(15)25/h6-12H,13H2,1-5H3,(H,24,26)
InChIKeyBIADOIQXHMYZIU-UHFFFAOYSA-N
MW509.42 g/mol
LogP4.98
Rot. Bonds5

About tert-butyl N-[[6-bromo-5-methoxy-1-(4-methylphenyl)sulfonylindol-2-yl]methyl]carbamate

tert-butyl N-[[6-bromo-5-methoxy-1-(4-methylphenyl)sulfonylindol-2-yl]methyl]carbamate (PubChem CID 171518563) has the molecular formula C22H25BrN2O5S and a molecular weight of 509.42 g/mol. Its IUPAC name is tert-butyl N-[[6-bromo-5-methoxy-1-(4-methylphenyl)sulfonylindol-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[6-bromo-5-methoxy-1-(4-methylphenyl)sulfonylindol-2-yl]methyl]carbamate
PubChem CID171518563
Molecular FormulaC22H25BrN2O5S
Molecular Weight509.42 g/mol
Exact Mass508.07
IUPAC Nametert-butyl N-[[6-bromo-5-methoxy-1-(4-methylphenyl)sulfonylindol-2-yl]methyl]carbamate
SMILESCOc1cc2cc(CNC(=O)OC(C)(C)C)n(S(=O)(=O)c3ccc(C)cc3)c2cc1Br
InChIInChI=1S/C22H25BrN2O5S/c1-14-6-8-17(9-7-14)31(27,28)25-16(13-24-21(26)30-22(2,3)4)10-15-11-20(29-5)18(23)12-19(15)25/h6-12H,13H2,1-5H3,(H,24,26)
InChIKeyBIADOIQXHMYZIU-UHFFFAOYSA-N
XLogP4.98
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.42
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[6-bromo-5-methoxy-1-(4-methylphenyl)sulfonylindol-2-yl]methylcarbamic acid
CID 174242692
methyl 6-methoxy-1-(4-methylphenyl)sulfonyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]indole-5-carboxylate
CID 171517975
[5-bromo-6-hydroxy-1-(4-methylphenyl)sulfonylindol-2-yl]methylcarbamic acid
CID 174242758
tert-butyl N-[2-(methylaminomethyl)-1-(4-methylphenyl)sulfonylpyrrolo[3,2-b]pyridin-5-yl]carbamate
CID 142504316
tert-butyl N-[2-(4-methylphenyl)sulfonylethyl]carbamate
CID 67213765
2-[(2-bromophenoxy)methyl]-5-methyl-1-(4-methylphenyl)sulfonylindole
CID 102502829
2-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid
CID 77230394
5-bromo-2-[(4-methylphenyl)methyl]-1-(4-methylphenyl)sulfonylindole
CID 135298225
[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 4-methylbenzenesulfonate
CID 10246973
[(2R)-2-[6-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 4-methylbenzenesulfonate
CID 11125206
1-methyl-N-[[1-(4-methylphenyl)sulfonyl-5-(1,2-oxazol-3-yl)-6-(1,3-thiazol-4-ylmethoxy)indol-2-yl]methyl]cyclopropane-1-carboxamide
CID 171518634
[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 4-methylbenzenesulfonate
CID 54063340

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[6-bromo-5-methoxy-1-(4-methylphenyl)sulfonylindol-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[6-bromo-5-methoxy-1-(4-methylphenyl)sulfonylindol-2-yl]methyl]carbamate (CID 171518563) is tert-butyl N-[[6-bromo-5-methoxy-1-(4-methylphenyl)sulfonylindol-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[6-bromo-5-methoxy-1-(4-methylphenyl)sulfonylindol-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[6-bromo-5-methoxy-1-(4-methylphenyl)sulfonylindol-2-yl]methyl]carbamate is COc1cc2cc(CNC(=O)OC(C)(C)C)n(S(=O)(=O)c3ccc(C)cc3)c2cc1Br.
What is the InChIKey of tert-butyl N-[[6-bromo-5-methoxy-1-(4-methylphenyl)sulfonylindol-2-yl]methyl]carbamate?
The InChIKey is BIADOIQXHMYZIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN2O5S/c1-14-6-8-17(9-7-14)31(27,28)25-16(13-24-21(26)30-22(2,3)4)10-15-11-20(29-5)18(23)12-19(15)25/h6-12H,13H2,1-5H3,(H,24,26).
What are the key properties of tert-butyl N-[[6-bromo-5-methoxy-1-(4-methylphenyl)sulfonylindol-2-yl]methyl]carbamate?
tert-butyl N-[[6-bromo-5-methoxy-1-(4-methylphenyl)sulfonylindol-2-yl]methyl]carbamate has a molecular weight of 509.42 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[6-bromo-5-methoxy-1-(4-methylphenyl)sulfonylindol-2-yl]methyl]carbamate is sourced from PubChem (CID 171518563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).