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

C21H23BrN2O4S — CID 23657541

IUPACtert-butyl N-[2-[1-(2-bromophenyl)sulfonylindol-3-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1cn(S(=O)(=O)c2ccccc2Br)c2ccccc12
InChIInChI=1S/C21H23BrN2O4S/c1-21(2,3)28-20(25)23-13-12-15-14-24(18-10-6-4-8-16(15)18)29(26,27)19-11-7-5-9-17(19)22/h4-11,14H,12-13H2,1-3H3,(H,23,25)
InChIKeyIEVCEMHPJJDYDT-UHFFFAOYSA-N
MW479.40 g/mol
LogP4.71
Rot. Bonds5

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

tert-butyl N-[2-[1-(2-bromophenyl)sulfonylindol-3-yl]ethyl]carbamate (PubChem CID 23657541) has the molecular formula C21H23BrN2O4S and a molecular weight of 479.40 g/mol. Its IUPAC name is tert-butyl N-[2-[1-(2-bromophenyl)sulfonylindol-3-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[1-(2-bromophenyl)sulfonylindol-3-yl]ethyl]carbamate
PubChem CID23657541
Molecular FormulaC21H23BrN2O4S
Molecular Weight479.40 g/mol
Exact Mass478.06
IUPAC Nametert-butyl N-[2-[1-(2-bromophenyl)sulfonylindol-3-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1cn(S(=O)(=O)c2ccccc2Br)c2ccccc12
InChIInChI=1S/C21H23BrN2O4S/c1-21(2,3)28-20(25)23-13-12-15-14-24(18-10-6-4-8-16(15)18)29(26,27)19-11-7-5-9-17(19)22/h4-11,14H,12-13H2,1-3H3,(H,23,25)
InChIKeyIEVCEMHPJJDYDT-UHFFFAOYSA-N
XLogP4.71
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.40
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[2-[1-(2-bromophenyl)sulfonylindol-3-yl]ethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[2-[1-(3,4-dimethoxyphenyl)sulfonylindol-3-yl]ethyl]carbamate
CID 23655114
tert-butyl N-[2-[1-(2-chlorobenzoyl)indol-3-yl]ethyl]carbamate
CID 130436394
methyl N-[2-(1-methylindol-3-yl)ethyl]carbamate
CID 14613226
tert-butyl N-[2-(3-bromonaphthalen-2-yl)ethyl]carbamate
CID 142472839
[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] methanesulfonate
CID 175577390
tert-butyl N-[[1-(benzenesulfonyl)-5-naphthalen-1-ylindol-3-yl]methyl]carbamate
CID 70053570
tert-butyl N-[1-(benzenesulfonyl)indol-3-yl]sulfonylcarbamate
CID 163284603
(2R)-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 131717762
tert-butyl N-[2-[2-(2-hydroxyethyl)phenyl]ethyl]carbamate
CID 141182923
tert-butyl N-[2-(1-ethenylnaphthalen-2-yl)ethyl]carbamate
CID 142472908
4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]naphthalene-1-carboxylic acid
CID 69452864
methyl N-[2-(1-benzylindol-3-yl)ethyl]carbamate
CID 135031870

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[1-(2-bromophenyl)sulfonylindol-3-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[1-(2-bromophenyl)sulfonylindol-3-yl]ethyl]carbamate (CID 23657541) is tert-butyl N-[2-[1-(2-bromophenyl)sulfonylindol-3-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[1-(2-bromophenyl)sulfonylindol-3-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[1-(2-bromophenyl)sulfonylindol-3-yl]ethyl]carbamate is CC(C)(C)OC(=O)NCCc1cn(S(=O)(=O)c2ccccc2Br)c2ccccc12.
What is the InChIKey of tert-butyl N-[2-[1-(2-bromophenyl)sulfonylindol-3-yl]ethyl]carbamate?
The InChIKey is IEVCEMHPJJDYDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN2O4S/c1-21(2,3)28-20(25)23-13-12-15-14-24(18-10-6-4-8-16(15)18)29(26,27)19-11-7-5-9-17(19)22/h4-11,14H,12-13H2,1-3H3,(H,23,25).
What are the key properties of tert-butyl N-[2-[1-(2-bromophenyl)sulfonylindol-3-yl]ethyl]carbamate?
tert-butyl N-[2-[1-(2-bromophenyl)sulfonylindol-3-yl]ethyl]carbamate has a molecular weight of 479.40 g/mol, XLogP of 4.71, 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-(2-bromophenyl)sulfonylindol-3-yl]ethyl]carbamate is sourced from PubChem (CID 23657541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).