tert-butyl N-[2-[5-(benzenesulfonyl)-1,2-dimethylindol-3-yl]ethyl]carbamate

C23H28N2O4S — CID 10274190

IUPACtert-butyl N-[2-[5-(benzenesulfonyl)-1,2-dimethylindol-3-yl]ethyl]carbamate
SMILESCc1c(CCNC(=O)OC(C)(C)C)c2cc(S(=O)(=O)c3ccccc3)ccc2n1C
InChIInChI=1S/C23H28N2O4S/c1-16-19(13-14-24-22(26)29-23(2,3)4)20-15-18(11-12-21(20)25(16)5)30(27,28)17-9-7-6-8-10-17/h6-12,15H,13-14H2,1-5H3,(H,24,26)
InChIKeyGPSPPHXFEULOET-UHFFFAOYSA-N
MW428.55 g/mol
LogP4.39
Rot. Bonds5

About tert-butyl N-[2-[5-(benzenesulfonyl)-1,2-dimethylindol-3-yl]ethyl]carbamate

tert-butyl N-[2-[5-(benzenesulfonyl)-1,2-dimethylindol-3-yl]ethyl]carbamate (PubChem CID 10274190) has the molecular formula C23H28N2O4S and a molecular weight of 428.55 g/mol. Its IUPAC name is tert-butyl N-[2-[5-(benzenesulfonyl)-1,2-dimethylindol-3-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[5-(benzenesulfonyl)-1,2-dimethylindol-3-yl]ethyl]carbamate
PubChem CID10274190
Molecular FormulaC23H28N2O4S
Molecular Weight428.55 g/mol
Exact Mass428.18
IUPAC Nametert-butyl N-[2-[5-(benzenesulfonyl)-1,2-dimethylindol-3-yl]ethyl]carbamate
SMILESCc1c(CCNC(=O)OC(C)(C)C)c2cc(S(=O)(=O)c3ccccc3)ccc2n1C
InChIInChI=1S/C23H28N2O4S/c1-16-19(13-14-24-22(26)29-23(2,3)4)20-15-18(11-12-21(20)25(16)5)30(27,28)17-9-7-6-8-10-17/h6-12,15H,13-14H2,1-5H3,(H,24,26)
InChIKeyGPSPPHXFEULOET-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[5-(benzenesulfonyl)-1,2-dimethylindol-3-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[5-(benzenesulfonyl)-1,2-dimethylindol-3-yl]ethyl]carbamate (CID 10274190) is tert-butyl N-[2-[5-(benzenesulfonyl)-1,2-dimethylindol-3-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[5-(benzenesulfonyl)-1,2-dimethylindol-3-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[5-(benzenesulfonyl)-1,2-dimethylindol-3-yl]ethyl]carbamate is Cc1c(CCNC(=O)OC(C)(C)C)c2cc(S(=O)(=O)c3ccccc3)ccc2n1C.
What is the InChIKey of tert-butyl N-[2-[5-(benzenesulfonyl)-1,2-dimethylindol-3-yl]ethyl]carbamate?
The InChIKey is GPSPPHXFEULOET-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4S/c1-16-19(13-14-24-22(26)29-23(2,3)4)20-15-18(11-12-21(20)25(16)5)30(27,28)17-9-7-6-8-10-17/h6-12,15H,13-14H2,1-5H3,(H,24,26).
What are the key properties of tert-butyl N-[2-[5-(benzenesulfonyl)-1,2-dimethylindol-3-yl]ethyl]carbamate?
tert-butyl N-[2-[5-(benzenesulfonyl)-1,2-dimethylindol-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-[5-(benzenesulfonyl)-1,2-dimethylindol-3-yl]ethyl]carbamate is sourced from PubChem (CID 10274190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).