tert-butyl 5-bromoindole-1-carboxylate

C13H14BrNO2 — CID 76974567

IUPACtert-butyl 5-bromoindole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc[13c]2[13cH][13c](Br)[13cH][13cH][13c]21
InChIInChI=1S/C13H14BrNO2/c1-13(2,3)17-12(16)15-7-6-9-8-10(14)4-5-11(9)15/h4-8H,1-3H3/i4+1,5+1,8+1,9+1,10+1,11+1
InChIKeyPBWDRTGTQIXVBR-ZXODQDMMSA-N
MW302.12 g/mol
LogP4.19
Rot. Bonds

About tert-butyl 5-bromoindole-1-carboxylate

tert-butyl 5-bromoindole-1-carboxylate (PubChem CID 76974567) has the molecular formula C13H14BrNO2 and a molecular weight of 302.12 g/mol. Its IUPAC name is tert-butyl 5-bromoindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-bromoindole-1-carboxylate
PubChem CID76974567
Molecular FormulaC13H14BrNO2
Molecular Weight302.12 g/mol
Exact Mass301.04
IUPAC Nametert-butyl 5-bromoindole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc[13c]2[13cH][13c](Br)[13cH][13cH][13c]21
InChIInChI=1S/C13H14BrNO2/c1-13(2,3)17-12(16)15-7-6-9-8-10(14)4-5-11(9)15/h4-8H,1-3H3/i4+1,5+1,8+1,9+1,10+1,11+1
InChIKeyPBWDRTGTQIXVBR-ZXODQDMMSA-N
XLogP4.19
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.12
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 5-hydroxyindole-1-carboxylate
CID 22596220
tert-butyl 5-sulfanylindole-1-carboxylate
CID 67040248
tert-butyl 5-formylindole-1-carboxylate
CID 11172622
tert-butyl 6-bromo-5-methylindole-1-carboxylate
CID 172561503
tert-butyl 5-(difluoromethyl)indole-1-carboxylate
CID 112757173
tert-butyl 6-bromo-5-chloroindole-1-carboxylate
CID 58508986
tert-butyl 5-prop-1-enylindole-1-carboxylate
CID 139578351
tert-butyl 5-carbamothioylindole-1-carboxylate
CID 76846579
tert-butyl 5-(sulfanylcarbamoyl)indole-1-carboxylate
CID 91479013
tert-butyl 5-anilinoindole-1-carboxylate
CID 121362687
tert-butyl 5-(4-methylanilino)indole-1-carboxylate
CID 131747950
(4-methoxyphenyl)-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-5-yl]iodanium
CID 132555591

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-bromoindole-1-carboxylate?
The IUPAC name of tert-butyl 5-bromoindole-1-carboxylate (CID 76974567) is tert-butyl 5-bromoindole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-bromoindole-1-carboxylate?
The canonical SMILES for tert-butyl 5-bromoindole-1-carboxylate is CC(C)(C)OC(=O)n1cc[13c]2[13cH][13c](Br)[13cH][13cH][13c]21.
What is the InChIKey of tert-butyl 5-bromoindole-1-carboxylate?
The InChIKey is PBWDRTGTQIXVBR-ZXODQDMMSA-N. The full InChI is InChI=1S/C13H14BrNO2/c1-13(2,3)17-12(16)15-7-6-9-8-10(14)4-5-11(9)15/h4-8H,1-3H3/i4+1,5+1,8+1,9+1,10+1,11+1.
What are the key properties of tert-butyl 5-bromoindole-1-carboxylate?
tert-butyl 5-bromoindole-1-carboxylate has a molecular weight of 302.12 g/mol, XLogP of 4.19, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-bromoindole-1-carboxylate is sourced from PubChem (CID 76974567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).