tert-butyl N-[2-[1-methyl-5-(4-methylphenyl)sulfonylindol-3-yl]ethyl]carbamate

C23H28N2O4S — CID 10137433

IUPACtert-butyl N-[2-[1-methyl-5-(4-methylphenyl)sulfonylindol-3-yl]ethyl]carbamate
SMILESCc1ccc(S(=O)(=O)c2ccc3c(c2)c(CCNC(=O)OC(C)(C)C)cn3C)cc1
InChIInChI=1S/C23H28N2O4S/c1-16-6-8-18(9-7-16)30(27,28)19-10-11-21-20(14-19)17(15-25(21)5)12-13-24-22(26)29-23(2,3)4/h6-11,14-15H,12-13H2,1-5H3,(H,24,26)
InChIKeyUCVVFURIFUWEPD-UHFFFAOYSA-N
MW428.55 g/mol
LogP4.39
Rot. Bonds5

About tert-butyl N-[2-[1-methyl-5-(4-methylphenyl)sulfonylindol-3-yl]ethyl]carbamate

tert-butyl N-[2-[1-methyl-5-(4-methylphenyl)sulfonylindol-3-yl]ethyl]carbamate (PubChem CID 10137433) has the molecular formula C23H28N2O4S and a molecular weight of 428.55 g/mol. Its IUPAC name is tert-butyl N-[2-[1-methyl-5-(4-methylphenyl)sulfonylindol-3-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[1-methyl-5-(4-methylphenyl)sulfonylindol-3-yl]ethyl]carbamate
PubChem CID10137433
Molecular FormulaC23H28N2O4S
Molecular Weight428.55 g/mol
Exact Mass428.18
IUPAC Nametert-butyl N-[2-[1-methyl-5-(4-methylphenyl)sulfonylindol-3-yl]ethyl]carbamate
SMILESCc1ccc(S(=O)(=O)c2ccc3c(c2)c(CCNC(=O)OC(C)(C)C)cn3C)cc1
InChIInChI=1S/C23H28N2O4S/c1-16-6-8-18(9-7-16)30(27,28)19-10-11-21-20(14-19)17(15-25(21)5)12-13-24-22(26)29-23(2,3)4/h6-11,14-15H,12-13H2,1-5H3,(H,24,26)
InChIKeyUCVVFURIFUWEPD-UHFFFAOYSA-N
XLogP4.39
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.55
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-2-[1-methyl-5-(4-methylphenyl)sulfonylindol-3-yl]ethanamine;hydrochloride
CID 18522777
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tert-butyl N-[2-[5-(benzenesulfonyl)-1H-indol-3-yl]ethyl]carbamate
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tert-butyl N-[2-[1-(4-methylphenyl)sulfonyl-4,7-dioxoindol-3-yl]ethyl]carbamate
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tert-butyl N-(1,3-dimethylindol-5-yl)carbamate
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methyl 5-methyl-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indole-3-carboxylate
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tert-butyl N-[2-[6-chloro-9-(4-methylphenyl)sulfonyl-3-(1,3-thiazol-2-ylamino)carbazol-1-yl]ethyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[1-methyl-5-(4-methylphenyl)sulfonylindol-3-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[1-methyl-5-(4-methylphenyl)sulfonylindol-3-yl]ethyl]carbamate (CID 10137433) is tert-butyl N-[2-[1-methyl-5-(4-methylphenyl)sulfonylindol-3-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[1-methyl-5-(4-methylphenyl)sulfonylindol-3-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[1-methyl-5-(4-methylphenyl)sulfonylindol-3-yl]ethyl]carbamate is Cc1ccc(S(=O)(=O)c2ccc3c(c2)c(CCNC(=O)OC(C)(C)C)cn3C)cc1.
What is the InChIKey of tert-butyl N-[2-[1-methyl-5-(4-methylphenyl)sulfonylindol-3-yl]ethyl]carbamate?
The InChIKey is UCVVFURIFUWEPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4S/c1-16-6-8-18(9-7-16)30(27,28)19-10-11-21-20(14-19)17(15-25(21)5)12-13-24-22(26)29-23(2,3)4/h6-11,14-15H,12-13H2,1-5H3,(H,24,26).
What are the key properties of tert-butyl N-[2-[1-methyl-5-(4-methylphenyl)sulfonylindol-3-yl]ethyl]carbamate?
tert-butyl N-[2-[1-methyl-5-(4-methylphenyl)sulfonylindol-3-yl]ethyl]carbamate has a molecular weight of 428.55 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[1-methyl-5-(4-methylphenyl)sulfonylindol-3-yl]ethyl]carbamate is sourced from PubChem (CID 10137433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).