tert-butyl N-[2-[1-(3,4-dimethoxyphenyl)sulfonylindol-3-yl]ethyl]carbamate

C23H28N2O6S — CID 23655114

IUPACtert-butyl N-[2-[1-(3,4-dimethoxyphenyl)sulfonylindol-3-yl]ethyl]carbamate
SMILESCOc1ccc(S(=O)(=O)n2cc(CCNC(=O)OC(C)(C)C)c3ccccc32)cc1OC
InChIInChI=1S/C23H28N2O6S/c1-23(2,3)31-22(26)24-13-12-16-15-25(19-9-7-6-8-18(16)19)32(27,28)17-10-11-20(29-4)21(14-17)30-5/h6-11,14-15H,12-13H2,1-5H3,(H,24,26)
InChIKeyJSZOOWMBPAXQFL-UHFFFAOYSA-N
MW460.55 g/mol
LogP3.96
Rot. Bonds7

About tert-butyl N-[2-[1-(3,4-dimethoxyphenyl)sulfonylindol-3-yl]ethyl]carbamate

tert-butyl N-[2-[1-(3,4-dimethoxyphenyl)sulfonylindol-3-yl]ethyl]carbamate (PubChem CID 23655114) has the molecular formula C23H28N2O6S and a molecular weight of 460.55 g/mol. Its IUPAC name is tert-butyl N-[2-[1-(3,4-dimethoxyphenyl)sulfonylindol-3-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[1-(3,4-dimethoxyphenyl)sulfonylindol-3-yl]ethyl]carbamate
PubChem CID23655114
Molecular FormulaC23H28N2O6S
Molecular Weight460.55 g/mol
Exact Mass460.17
IUPAC Nametert-butyl N-[2-[1-(3,4-dimethoxyphenyl)sulfonylindol-3-yl]ethyl]carbamate
SMILESCOc1ccc(S(=O)(=O)n2cc(CCNC(=O)OC(C)(C)C)c3ccccc32)cc1OC
InChIInChI=1S/C23H28N2O6S/c1-23(2,3)31-22(26)24-13-12-16-15-25(19-9-7-6-8-18(16)19)32(27,28)17-10-11-20(29-4)21(14-17)30-5/h6-11,14-15H,12-13H2,1-5H3,(H,24,26)
InChIKeyJSZOOWMBPAXQFL-UHFFFAOYSA-N
XLogP3.96
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.55
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-[2-[1-(2-bromophenyl)sulfonylindol-3-yl]ethyl]carbamate
CID 23657541
(2S)-3-[1-(4-methoxy-2,3,6-trimethylphenyl)sulfonylindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 131713226
(2R)-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 131717762
tert-butyl N-[[1-(benzenesulfonyl)-5-naphthalen-1-ylindol-3-yl]methyl]carbamate
CID 70053570
methyl N-[2-(1-methylindol-3-yl)ethyl]carbamate
CID 14613226
2-[(Z)-1-[1-(3,4-dimethoxyphenyl)sulfonylindol-3-yl]ethylideneamino]guanidine
CID 10001896
tert-butyl N-[2-[1-(2-chlorobenzoyl)indol-3-yl]ethyl]carbamate
CID 130436394
tert-butyl N-[1-(benzenesulfonyl)indol-3-yl]sulfonylcarbamate
CID 163284603
methyl 2-[1-(4-methoxyphenyl)sulfonylindol-3-yl]acetate
CID 598937
[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] methanesulfonate
CID 175577390
tert-butyl N-[2-(3,4-dimethoxy-2-methylphenyl)ethyl]carbamate
CID 142979716
tert-butyl N-[2-[1-methyl-5-(4-methylphenyl)sulfonylindol-3-yl]ethyl]carbamate
CID 10137433

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[1-(3,4-dimethoxyphenyl)sulfonylindol-3-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[1-(3,4-dimethoxyphenyl)sulfonylindol-3-yl]ethyl]carbamate (CID 23655114) is tert-butyl N-[2-[1-(3,4-dimethoxyphenyl)sulfonylindol-3-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[1-(3,4-dimethoxyphenyl)sulfonylindol-3-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[1-(3,4-dimethoxyphenyl)sulfonylindol-3-yl]ethyl]carbamate is COc1ccc(S(=O)(=O)n2cc(CCNC(=O)OC(C)(C)C)c3ccccc32)cc1OC.
What is the InChIKey of tert-butyl N-[2-[1-(3,4-dimethoxyphenyl)sulfonylindol-3-yl]ethyl]carbamate?
The InChIKey is JSZOOWMBPAXQFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O6S/c1-23(2,3)31-22(26)24-13-12-16-15-25(19-9-7-6-8-18(16)19)32(27,28)17-10-11-20(29-4)21(14-17)30-5/h6-11,14-15H,12-13H2,1-5H3,(H,24,26).
What are the key properties of tert-butyl N-[2-[1-(3,4-dimethoxyphenyl)sulfonylindol-3-yl]ethyl]carbamate?
tert-butyl N-[2-[1-(3,4-dimethoxyphenyl)sulfonylindol-3-yl]ethyl]carbamate has a molecular weight of 460.55 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[1-(3,4-dimethoxyphenyl)sulfonylindol-3-yl]ethyl]carbamate is sourced from PubChem (CID 23655114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).