tert-butyl N-[2-[5-(4-benzoylphenyl)-1H-indol-3-yl]ethyl]carbamate

C28H28N2O3 — CID 70053183

IUPACtert-butyl N-[2-[5-(4-benzoylphenyl)-1H-indol-3-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1c[nH]c2ccc(-c3ccc(C(=O)c4ccccc4)cc3)cc12
InChIInChI=1S/C28H28N2O3/c1-28(2,3)33-27(32)29-16-15-23-18-30-25-14-13-22(17-24(23)25)19-9-11-21(12-10-19)26(31)20-7-5-4-6-8-20/h4-14,17-18,30H,15-16H2,1-3H3,(H,29,32)
InChIKeyGHXYAMIYQHSDLZ-UHFFFAOYSA-N
MW440.54 g/mol
LogP6.13
Rot. Bonds6

About tert-butyl N-[2-[5-(4-benzoylphenyl)-1H-indol-3-yl]ethyl]carbamate

tert-butyl N-[2-[5-(4-benzoylphenyl)-1H-indol-3-yl]ethyl]carbamate (PubChem CID 70053183) has the molecular formula C28H28N2O3 and a molecular weight of 440.54 g/mol. Its IUPAC name is tert-butyl N-[2-[5-(4-benzoylphenyl)-1H-indol-3-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[5-(4-benzoylphenyl)-1H-indol-3-yl]ethyl]carbamate
PubChem CID70053183
Molecular FormulaC28H28N2O3
Molecular Weight440.54 g/mol
Exact Mass440.21
IUPAC Nametert-butyl N-[2-[5-(4-benzoylphenyl)-1H-indol-3-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1c[nH]c2ccc(-c3ccc(C(=O)c4ccccc4)cc3)cc12
InChIInChI=1S/C28H28N2O3/c1-28(2,3)33-27(32)29-16-15-23-18-30-25-14-13-22(17-24(23)25)19-9-11-21(12-10-19)26(31)20-7-5-4-6-8-20/h4-14,17-18,30H,15-16H2,1-3H3,(H,29,32)
InChIKeyGHXYAMIYQHSDLZ-UHFFFAOYSA-N
XLogP6.13
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.54
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[2-[5-(benzenesulfonyl)-1H-indol-3-yl]ethyl]carbamate
CID 10135626
tert-butyl N-[2-(5-prop-2-enoxy-1H-indol-3-yl)ethyl]carbamate
CID 57379273
4-[[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indol-5-yl]oxy]butanoic acid
CID 177224791
(4-phenylphenyl) N-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamate
CID 177382635
tert-butyl N-[2-[2-(5-fluoro-1H-indol-3-yl)ethylamino]ethyl]carbamate
CID 67394852
tert-butyl N-[2-(6-phenylmethoxy-1H-indol-3-yl)ethyl]carbamate
CID 21071678
tert-butyl N-[2-[5-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-1,2,4-oxadiazol-3-yl]ethyl]carbamate
CID 19022933
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
benzyl N-[2-[5-(propan-2-ylcarbamoyl)-1H-indol-3-yl]ethyl]carbamate
CID 131712085
2-[5-(4-phenylphenyl)-1H-indol-3-yl]acetic acid
CID 131953217
tert-butyl N-[(5-chloro-1H-indol-3-yl)methyl]carbamate
CID 71299888

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[5-(4-benzoylphenyl)-1H-indol-3-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[5-(4-benzoylphenyl)-1H-indol-3-yl]ethyl]carbamate (CID 70053183) is tert-butyl N-[2-[5-(4-benzoylphenyl)-1H-indol-3-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[5-(4-benzoylphenyl)-1H-indol-3-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[5-(4-benzoylphenyl)-1H-indol-3-yl]ethyl]carbamate is CC(C)(C)OC(=O)NCCc1c[nH]c2ccc(-c3ccc(C(=O)c4ccccc4)cc3)cc12.
What is the InChIKey of tert-butyl N-[2-[5-(4-benzoylphenyl)-1H-indol-3-yl]ethyl]carbamate?
The InChIKey is GHXYAMIYQHSDLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O3/c1-28(2,3)33-27(32)29-16-15-23-18-30-25-14-13-22(17-24(23)25)19-9-11-21(12-10-19)26(31)20-7-5-4-6-8-20/h4-14,17-18,30H,15-16H2,1-3H3,(H,29,32).
What are the key properties of tert-butyl N-[2-[5-(4-benzoylphenyl)-1H-indol-3-yl]ethyl]carbamate?
tert-butyl N-[2-[5-(4-benzoylphenyl)-1H-indol-3-yl]ethyl]carbamate has a molecular weight of 440.54 g/mol, XLogP of 6.13, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[5-(4-benzoylphenyl)-1H-indol-3-yl]ethyl]carbamate is sourced from PubChem (CID 70053183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).