tert-butyl 4-[(E)-2-bromoethenyl]indole-1-carboxylate

C15H16BrNO2 — CID 170222267

IUPACtert-butyl 4-[(E)-2-bromoethenyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc2c(/C=C/Br)cccc21
InChIInChI=1S/C15H16BrNO2/c1-15(2,3)19-14(18)17-10-8-12-11(7-9-16)5-4-6-13(12)17/h4-10H,1-3H3/b9-7+
InChIKeyGYEVTIDVXJAJEL-VQHVLOKHSA-N
MW322.20 g/mol
LogP4.79
Rot. Bonds1

About tert-butyl 4-[(E)-2-bromoethenyl]indole-1-carboxylate

tert-butyl 4-[(E)-2-bromoethenyl]indole-1-carboxylate (PubChem CID 170222267) has the molecular formula C15H16BrNO2 and a molecular weight of 322.20 g/mol. Its IUPAC name is tert-butyl 4-[(E)-2-bromoethenyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(E)-2-bromoethenyl]indole-1-carboxylate
PubChem CID170222267
Molecular FormulaC15H16BrNO2
Molecular Weight322.20 g/mol
Exact Mass321.04
IUPAC Nametert-butyl 4-[(E)-2-bromoethenyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc2c(/C=C/Br)cccc21
InChIInChI=1S/C15H16BrNO2/c1-15(2,3)19-14(18)17-10-8-12-11(7-9-16)5-4-6-13(12)17/h4-10H,1-3H3/b9-7+
InChIKeyGYEVTIDVXJAJEL-VQHVLOKHSA-N
XLogP4.79
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.20
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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tert-butyl 4-(1-aminoethenyl)indole-1-carboxylate
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tert-butyl 4-(difluoromethoxy)indole-1-carboxylate
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tert-butyl 4-(2-cyanopropan-2-ylamino)indole-1-carboxylate
CID 163283186
tert-butyl 2-[(E)-2-[2-[(E)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]ethenyl]phenyl]ethenyl]pyrrole-1-carboxylate
CID 102376749
tert-butyl 4-[(2S)-2-amino-3-methoxypropyl]indole-1-carboxylate
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tert-butyl 4-(4-ethyl-5-oxomorpholin-2-yl)indole-1-carboxylate
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tert-butyl furo[3,4-b]pyrrole-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(E)-2-bromoethenyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 4-[(E)-2-bromoethenyl]indole-1-carboxylate (CID 170222267) is tert-butyl 4-[(E)-2-bromoethenyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(E)-2-bromoethenyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(E)-2-bromoethenyl]indole-1-carboxylate is CC(C)(C)OC(=O)n1ccc2c(/C=C/Br)cccc21.
What is the InChIKey of tert-butyl 4-[(E)-2-bromoethenyl]indole-1-carboxylate?
The InChIKey is GYEVTIDVXJAJEL-VQHVLOKHSA-N. The full InChI is InChI=1S/C15H16BrNO2/c1-15(2,3)19-14(18)17-10-8-12-11(7-9-16)5-4-6-13(12)17/h4-10H,1-3H3/b9-7+.
What are the key properties of tert-butyl 4-[(E)-2-bromoethenyl]indole-1-carboxylate?
tert-butyl 4-[(E)-2-bromoethenyl]indole-1-carboxylate has a molecular weight of 322.20 g/mol, XLogP of 4.79, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(E)-2-bromoethenyl]indole-1-carboxylate is sourced from PubChem (CID 170222267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).