tert-butyl 6-bromo-3-[(E,1S)-1,3-diphenylprop-2-enyl]indole-1-carboxylate

C28H26BrNO2 — CID 139037246

IUPACtert-butyl 6-bromo-3-[(E,1S)-1,3-diphenylprop-2-enyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc([C@@H](/C=C/c2ccccc2)c2ccccc2)c2ccc(Br)cc21
InChIInChI=1S/C28H26BrNO2/c1-28(2,3)32-27(31)30-19-25(24-17-15-22(29)18-26(24)30)23(21-12-8-5-9-13-21)16-14-20-10-6-4-7-11-20/h4-19,23H,1-3H3/b16-14+/t23-/m0/s1
InChIKeyTVEOSFFIYVAKGE-INJZMFEXSA-N
MW488.43 g/mol
LogP8.03
Rot. Bonds4

About tert-butyl 6-bromo-3-[(E,1S)-1,3-diphenylprop-2-enyl]indole-1-carboxylate

tert-butyl 6-bromo-3-[(E,1S)-1,3-diphenylprop-2-enyl]indole-1-carboxylate (PubChem CID 139037246) has the molecular formula C28H26BrNO2 and a molecular weight of 488.43 g/mol. Its IUPAC name is tert-butyl 6-bromo-3-[(E,1S)-1,3-diphenylprop-2-enyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-bromo-3-[(E,1S)-1,3-diphenylprop-2-enyl]indole-1-carboxylate
PubChem CID139037246
Molecular FormulaC28H26BrNO2
Molecular Weight488.43 g/mol
Exact Mass487.11
IUPAC Nametert-butyl 6-bromo-3-[(E,1S)-1,3-diphenylprop-2-enyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc([C@@H](/C=C/c2ccccc2)c2ccccc2)c2ccc(Br)cc21
InChIInChI=1S/C28H26BrNO2/c1-28(2,3)32-27(31)30-19-25(24-17-15-22(29)18-26(24)30)23(21-12-8-5-9-13-21)16-14-20-10-6-4-7-11-20/h4-19,23H,1-3H3/b16-14+/t23-/m0/s1
InChIKeyTVEOSFFIYVAKGE-INJZMFEXSA-N
XLogP8.03
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.43
LogP ≤ 58.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-Boc-5-bromoindole
CID 2728482
6-Bromo-1-methyl-1H-indole
CID 15546854
3-(Bromomethyl)-1H-indole, N-BOC protected
CID 582475
1-(Tert-butoxycarbonyl)indole
CID 3532980
tert-Butyl 2-bromo-3-methyl-1H-indole-1-carboxylate
CID 10542950
2-Bromo-9-hexyl-9H-carbazole
CID 86070322
2-[1-(4-Bromo-benzyl)-1H-indol-3-yl]-N,N-dipropyl-acetamide
CID 10094023
2-[6-Bromo-1-(3-methylbut-2-enyl)indol-3-yl]ethyl-trimethylazanium iodide
CID 70686040
[6-Bromo-1-(3-methylbut-2-enyl)indol-3-yl]methyl-trimethylazanium iodide
CID 70694414
2,7-Dibromo-9-(2-ethylhexyl)carbazole
CID 12070511
1-BOC-6-Bromoindole
CID 11449321
6-Bromo-1-methyl-3-pyridin-4-ylindole
CID 44410801

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-bromo-3-[(E,1S)-1,3-diphenylprop-2-enyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 6-bromo-3-[(E,1S)-1,3-diphenylprop-2-enyl]indole-1-carboxylate (CID 139037246) is tert-butyl 6-bromo-3-[(E,1S)-1,3-diphenylprop-2-enyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 6-bromo-3-[(E,1S)-1,3-diphenylprop-2-enyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 6-bromo-3-[(E,1S)-1,3-diphenylprop-2-enyl]indole-1-carboxylate is CC(C)(C)OC(=O)n1cc([C@@H](/C=C/c2ccccc2)c2ccccc2)c2ccc(Br)cc21.
What is the InChIKey of tert-butyl 6-bromo-3-[(E,1S)-1,3-diphenylprop-2-enyl]indole-1-carboxylate?
The InChIKey is TVEOSFFIYVAKGE-INJZMFEXSA-N. The full InChI is InChI=1S/C28H26BrNO2/c1-28(2,3)32-27(31)30-19-25(24-17-15-22(29)18-26(24)30)23(21-12-8-5-9-13-21)16-14-20-10-6-4-7-11-20/h4-19,23H,1-3H3/b16-14+/t23-/m0/s1.
What are the key properties of tert-butyl 6-bromo-3-[(E,1S)-1,3-diphenylprop-2-enyl]indole-1-carboxylate?
tert-butyl 6-bromo-3-[(E,1S)-1,3-diphenylprop-2-enyl]indole-1-carboxylate has a molecular weight of 488.43 g/mol, XLogP of 8.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-bromo-3-[(E,1S)-1,3-diphenylprop-2-enyl]indole-1-carboxylate is sourced from PubChem (CID 139037246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).