tert-butyl 2-[4-[2-(benzenesulfonamido)ethyl]phenyl]indole-1-carboxylate

C27H28N2O4S — CID 25190794

IUPACtert-butyl 2-[4-[2-(benzenesulfonamido)ethyl]phenyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2ccc(CCNS(=O)(=O)c3ccccc3)cc2)cc2ccccc21
InChIInChI=1S/C27H28N2O4S/c1-27(2,3)33-26(30)29-24-12-8-7-9-22(24)19-25(29)21-15-13-20(14-16-21)17-18-28-34(31,32)23-10-5-4-6-11-23/h4-16,19,28H,17-18H2,1-3H3
InChIKeyXIHLOKCAGFEWSY-UHFFFAOYSA-N
MW476.60 g/mol
LogP5.61
Rot. Bonds6

About tert-butyl 2-[4-[2-(benzenesulfonamido)ethyl]phenyl]indole-1-carboxylate

tert-butyl 2-[4-[2-(benzenesulfonamido)ethyl]phenyl]indole-1-carboxylate (PubChem CID 25190794) has the molecular formula C27H28N2O4S and a molecular weight of 476.60 g/mol. Its IUPAC name is tert-butyl 2-[4-[2-(benzenesulfonamido)ethyl]phenyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[4-[2-(benzenesulfonamido)ethyl]phenyl]indole-1-carboxylate
PubChem CID25190794
Molecular FormulaC27H28N2O4S
Molecular Weight476.60 g/mol
Exact Mass476.18
IUPAC Nametert-butyl 2-[4-[2-(benzenesulfonamido)ethyl]phenyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2ccc(CCNS(=O)(=O)c3ccccc3)cc2)cc2ccccc21
InChIInChI=1S/C27H28N2O4S/c1-27(2,3)33-26(30)29-24-12-8-7-9-22(24)19-25(29)21-15-13-20(14-16-21)17-18-28-34(31,32)23-10-5-4-6-11-23/h4-16,19,28H,17-18H2,1-3H3
InChIKeyXIHLOKCAGFEWSY-UHFFFAOYSA-N
XLogP5.61
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.60
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[2-(benzenesulfonamido)ethyl]phenyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 2-[4-[2-(benzenesulfonamido)ethyl]phenyl]indole-1-carboxylate (CID 25190794) is tert-butyl 2-[4-[2-(benzenesulfonamido)ethyl]phenyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[4-[2-(benzenesulfonamido)ethyl]phenyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[4-[2-(benzenesulfonamido)ethyl]phenyl]indole-1-carboxylate is CC(C)(C)OC(=O)n1c(-c2ccc(CCNS(=O)(=O)c3ccccc3)cc2)cc2ccccc21.
What is the InChIKey of tert-butyl 2-[4-[2-(benzenesulfonamido)ethyl]phenyl]indole-1-carboxylate?
The InChIKey is XIHLOKCAGFEWSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O4S/c1-27(2,3)33-26(30)29-24-12-8-7-9-22(24)19-25(29)21-15-13-20(14-16-21)17-18-28-34(31,32)23-10-5-4-6-11-23/h4-16,19,28H,17-18H2,1-3H3.
What are the key properties of tert-butyl 2-[4-[2-(benzenesulfonamido)ethyl]phenyl]indole-1-carboxylate?
tert-butyl 2-[4-[2-(benzenesulfonamido)ethyl]phenyl]indole-1-carboxylate has a molecular weight of 476.60 g/mol, XLogP of 5.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[2-(benzenesulfonamido)ethyl]phenyl]indole-1-carboxylate is sourced from PubChem (CID 25190794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).