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

C22H26N2O4S — CID 11441383

IUPACtert-butyl N-[2-[1-(4-methylphenyl)sulfonylindol-3-yl]ethyl]carbamate
SMILESCc1ccc(S(=O)(=O)n2cc(CCNC(=O)OC(C)(C)C)c3ccccc32)cc1
InChIInChI=1S/C22H26N2O4S/c1-16-9-11-18(12-10-16)29(26,27)24-15-17(19-7-5-6-8-20(19)24)13-14-23-21(25)28-22(2,3)4/h5-12,15H,13-14H2,1-4H3,(H,23,25)
InChIKeyUYMYDPZATSULIB-UHFFFAOYSA-N
MW414.53 g/mol
LogP4.25
Rot. Bonds5

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

tert-butyl N-[2-[1-(4-methylphenyl)sulfonylindol-3-yl]ethyl]carbamate (PubChem CID 11441383) has the molecular formula C22H26N2O4S and a molecular weight of 414.53 g/mol. Its IUPAC name is tert-butyl N-[2-[1-(4-methylphenyl)sulfonylindol-3-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[1-(4-methylphenyl)sulfonylindol-3-yl]ethyl]carbamate
PubChem CID11441383
Molecular FormulaC22H26N2O4S
Molecular Weight414.53 g/mol
Exact Mass414.16
IUPAC Nametert-butyl N-[2-[1-(4-methylphenyl)sulfonylindol-3-yl]ethyl]carbamate
SMILESCc1ccc(S(=O)(=O)n2cc(CCNC(=O)OC(C)(C)C)c3ccccc32)cc1
InChIInChI=1S/C22H26N2O4S/c1-16-9-11-18(12-10-16)29(26,27)24-15-17(19-7-5-6-8-20(19)24)13-14-23-21(25)28-22(2,3)4/h5-12,15H,13-14H2,1-4H3,(H,23,25)
InChIKeyUYMYDPZATSULIB-UHFFFAOYSA-N
XLogP4.25
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[1-(4-methylphenyl)sulfonylindol-3-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[1-(4-methylphenyl)sulfonylindol-3-yl]ethyl]carbamate (CID 11441383) is tert-butyl N-[2-[1-(4-methylphenyl)sulfonylindol-3-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[1-(4-methylphenyl)sulfonylindol-3-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[1-(4-methylphenyl)sulfonylindol-3-yl]ethyl]carbamate is Cc1ccc(S(=O)(=O)n2cc(CCNC(=O)OC(C)(C)C)c3ccccc32)cc1.
What is the InChIKey of tert-butyl N-[2-[1-(4-methylphenyl)sulfonylindol-3-yl]ethyl]carbamate?
The InChIKey is UYMYDPZATSULIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4S/c1-16-9-11-18(12-10-16)29(26,27)24-15-17(19-7-5-6-8-20(19)24)13-14-23-21(25)28-22(2,3)4/h5-12,15H,13-14H2,1-4H3,(H,23,25).
What are the key properties of tert-butyl N-[2-[1-(4-methylphenyl)sulfonylindol-3-yl]ethyl]carbamate?
tert-butyl N-[2-[1-(4-methylphenyl)sulfonylindol-3-yl]ethyl]carbamate has a molecular weight of 414.53 g/mol, XLogP of 4.25, 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-(4-methylphenyl)sulfonylindol-3-yl]ethyl]carbamate is sourced from PubChem (CID 11441383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).