tert-butyl 6-bromo-5-methylindole-1-carboxylate

C14H16BrNO2 — CID 172561503

IUPACtert-butyl 6-bromo-5-methylindole-1-carboxylate
SMILESCc1cc2ccn(C(=O)OC(C)(C)C)c2cc1Br
InChIInChI=1S/C14H16BrNO2/c1-9-7-10-5-6-16(12(10)8-11(9)15)13(17)18-14(2,3)4/h5-8H,1-4H3
InChIKeyMYZDJTLVQAGLRM-UHFFFAOYSA-N
MW310.19 g/mol
LogP4.50
Rot. Bonds

About tert-butyl 6-bromo-5-methylindole-1-carboxylate

tert-butyl 6-bromo-5-methylindole-1-carboxylate (PubChem CID 172561503) has the molecular formula C14H16BrNO2 and a molecular weight of 310.19 g/mol. Its IUPAC name is tert-butyl 6-bromo-5-methylindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-bromo-5-methylindole-1-carboxylate
PubChem CID172561503
Molecular FormulaC14H16BrNO2
Molecular Weight310.19 g/mol
Exact Mass309.04
IUPAC Nametert-butyl 6-bromo-5-methylindole-1-carboxylate
SMILESCc1cc2ccn(C(=O)OC(C)(C)C)c2cc1Br
InChIInChI=1S/C14H16BrNO2/c1-9-7-10-5-6-16(12(10)8-11(9)15)13(17)18-14(2,3)4/h5-8H,1-4H3
InChIKeyMYZDJTLVQAGLRM-UHFFFAOYSA-N
XLogP4.50
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.19
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 6-bromo-5-chloroindole-1-carboxylate
CID 58508986
tert-butyl 5-bromoindole-1-carboxylate
CID 76974567
tert-butyl 5-hydroxyindole-1-carboxylate
CID 22596220
tert-butyl 5-sulfanylindole-1-carboxylate
CID 67040248
1-[(2-methylpropan-2-yl)oxycarbonyl]indole-6-carboxylic acid
CID 22344502
tert-butyl 5-formylindole-1-carboxylate
CID 11172622
tert-butyl 6-(hydroxymethyl)indole-1-carboxylate
CID 23560816
tert-butyl furo[3,4-b]pyrrole-1-carboxylate
CID 168870620
tert-butyl 5-prop-1-enylindole-1-carboxylate
CID 139578351
tert-butyl 6-(fluoromethyl)indole-1-carboxylate
CID 14616864
tert-butyl 5-(difluoromethyl)indole-1-carboxylate
CID 112757173
tert-butyl 5-(4-methylanilino)indole-1-carboxylate
CID 131747950

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-bromo-5-methylindole-1-carboxylate?
The IUPAC name of tert-butyl 6-bromo-5-methylindole-1-carboxylate (CID 172561503) is tert-butyl 6-bromo-5-methylindole-1-carboxylate.
What is the SMILES notation for tert-butyl 6-bromo-5-methylindole-1-carboxylate?
The canonical SMILES for tert-butyl 6-bromo-5-methylindole-1-carboxylate is Cc1cc2ccn(C(=O)OC(C)(C)C)c2cc1Br.
What is the InChIKey of tert-butyl 6-bromo-5-methylindole-1-carboxylate?
The InChIKey is MYZDJTLVQAGLRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO2/c1-9-7-10-5-6-16(12(10)8-11(9)15)13(17)18-14(2,3)4/h5-8H,1-4H3.
What are the key properties of tert-butyl 6-bromo-5-methylindole-1-carboxylate?
tert-butyl 6-bromo-5-methylindole-1-carboxylate has a molecular weight of 310.19 g/mol, XLogP of 4.50, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-bromo-5-methylindole-1-carboxylate is sourced from PubChem (CID 172561503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).