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

C21H24N2O4S — CID 10135626

IUPACtert-butyl N-[2-[5-(benzenesulfonyl)-1H-indol-3-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1c[nH]c2ccc(S(=O)(=O)c3ccccc3)cc12
InChIInChI=1S/C21H24N2O4S/c1-21(2,3)27-20(24)22-12-11-15-14-23-19-10-9-17(13-18(15)19)28(25,26)16-7-5-4-6-8-16/h4-10,13-14,23H,11-12H2,1-3H3,(H,22,24)
InChIKeyDJNPSJIAUHAEOX-UHFFFAOYSA-N
MW400.50 g/mol
LogP4.07
Rot. Bonds5

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

tert-butyl N-[2-[5-(benzenesulfonyl)-1H-indol-3-yl]ethyl]carbamate (PubChem CID 10135626) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is tert-butyl N-[2-[5-(benzenesulfonyl)-1H-indol-3-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[5-(benzenesulfonyl)-1H-indol-3-yl]ethyl]carbamate
PubChem CID10135626
Molecular FormulaC21H24N2O4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC Nametert-butyl N-[2-[5-(benzenesulfonyl)-1H-indol-3-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1c[nH]c2ccc(S(=O)(=O)c3ccccc3)cc12
InChIInChI=1S/C21H24N2O4S/c1-21(2,3)27-20(24)22-12-11-15-14-23-19-10-9-17(13-18(15)19)28(25,26)16-7-5-4-6-8-16/h4-10,13-14,23H,11-12H2,1-3H3,(H,22,24)
InChIKeyDJNPSJIAUHAEOX-UHFFFAOYSA-N
XLogP4.07
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[2-[5-(4-benzoylphenyl)-1H-indol-3-yl]ethyl]carbamate
CID 70053183
3-[2-(phenylmethoxycarbonylamino)ethyl]-1H-indole-5-sulfonic acid
CID 163199434
2-[5-(benzenesulfonyl)-1H-indol-3-yl]ethanamine
CID 11358502
4-[[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indol-5-yl]oxy]butanoic acid
CID 177224791
tert-butyl N-[2-(5-prop-2-enoxy-1H-indol-3-yl)ethyl]carbamate
CID 57379273
tert-butyl N-[2-[2-(5-fluoro-1H-indol-3-yl)ethylamino]ethyl]carbamate
CID 67394852
tert-butyl N-[2-[5-(benzenesulfonyl)-1,2-dimethylindol-3-yl]ethyl]carbamate
CID 10274190
tert-butyl N-[2-(6-phenylmethoxy-1H-indol-3-yl)ethyl]carbamate
CID 21071678
tert-butyl N-[[6-(benzenesulfonyl)naphthalen-1-yl]methyl]carbamate
CID 68507933
tert-butyl N-[[4-(benzenesulfonyl)phenyl]methyl]carbamate
CID 146037486
methyl N-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamate
CID 110731487
tert-butyl N-[1-[2-(1H-indol-3-yl)ethylcarbamoyl]cyclopropyl]carbamate
CID 71851484

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[5-(benzenesulfonyl)-1H-indol-3-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[5-(benzenesulfonyl)-1H-indol-3-yl]ethyl]carbamate (CID 10135626) is tert-butyl N-[2-[5-(benzenesulfonyl)-1H-indol-3-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[5-(benzenesulfonyl)-1H-indol-3-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[5-(benzenesulfonyl)-1H-indol-3-yl]ethyl]carbamate is CC(C)(C)OC(=O)NCCc1c[nH]c2ccc(S(=O)(=O)c3ccccc3)cc12.
What is the InChIKey of tert-butyl N-[2-[5-(benzenesulfonyl)-1H-indol-3-yl]ethyl]carbamate?
The InChIKey is DJNPSJIAUHAEOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4S/c1-21(2,3)27-20(24)22-12-11-15-14-23-19-10-9-17(13-18(15)19)28(25,26)16-7-5-4-6-8-16/h4-10,13-14,23H,11-12H2,1-3H3,(H,22,24).
What are the key properties of tert-butyl N-[2-[5-(benzenesulfonyl)-1H-indol-3-yl]ethyl]carbamate?
tert-butyl N-[2-[5-(benzenesulfonyl)-1H-indol-3-yl]ethyl]carbamate has a molecular weight of 400.50 g/mol, XLogP of 4.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[5-(benzenesulfonyl)-1H-indol-3-yl]ethyl]carbamate is sourced from PubChem (CID 10135626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).