tert-butyl 2-bromo-3-carbamoylindole-1-carboxylate

C14H15BrN2O3 — CID 175318804

IUPACtert-butyl 2-bromo-3-carbamoylindole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(Br)c(C(N)=O)c2ccccc21
InChIInChI=1S/C14H15BrN2O3/c1-14(2,3)20-13(19)17-9-7-5-4-6-8(9)10(11(17)15)12(16)18/h4-7H,1-3H3,(H2,16,18)
InChIKeyDVUDDEUOFLQBGL-UHFFFAOYSA-N
MW339.19 g/mol
LogP3.29
Rot. Bonds1

About tert-butyl 2-bromo-3-carbamoylindole-1-carboxylate

tert-butyl 2-bromo-3-carbamoylindole-1-carboxylate (PubChem CID 175318804) has the molecular formula C14H15BrN2O3 and a molecular weight of 339.19 g/mol. Its IUPAC name is tert-butyl 2-bromo-3-carbamoylindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-bromo-3-carbamoylindole-1-carboxylate
PubChem CID175318804
Molecular FormulaC14H15BrN2O3
Molecular Weight339.19 g/mol
Exact Mass338.03
IUPAC Nametert-butyl 2-bromo-3-carbamoylindole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(Br)c(C(N)=O)c2ccccc21
InChIInChI=1S/C14H15BrN2O3/c1-14(2,3)20-13(19)17-9-7-5-4-6-8(9)10(11(17)15)12(16)18/h4-7H,1-3H3,(H2,16,18)
InChIKeyDVUDDEUOFLQBGL-UHFFFAOYSA-N
XLogP3.29
TPSA74.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.19
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2,3-dichloroindole-1-carboxylate
CID 122227437
tert-butyl 3-methyl-2-[2-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]ethenyl]indole-1-carboxylate
CID 162263594
tert-butyl 3-(4-fluorobenzoyl)-2-methylindole-1-carboxylate
CID 163211812
tert-butyl 3-bromo-2-[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]methyl]indole-1-carboxylate
CID 134973676
tert-butyl 2-carbamoylindole-1-carboxylate
CID 133057328
tert-butyl 2-acetyl-3-fluoroindole-1-carboxylate
CID 133054826
2-[(dimethylamino)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carboxylic acid
CID 176759620
tert-butyl pyrido[2,3-b]indole-9-carboxylate
CID 141177264
tert-butyl 3-prop-1-en-2-yl-2-trimethylsilyloxyindole-1-carboxylate
CID 102225154
1-O-tert-butyl 2-O-ethyl 3-hydroxyindole-1,2-dicarboxylate
CID 133055982
9-O-tert-butyl 4-O-methyl carbazole-4,9-dicarboxylate
CID 132516778
[[3-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-di(propan-2-yloxy)methyl]-oxophosphanium
CID 173017694

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-bromo-3-carbamoylindole-1-carboxylate?
The IUPAC name of tert-butyl 2-bromo-3-carbamoylindole-1-carboxylate (CID 175318804) is tert-butyl 2-bromo-3-carbamoylindole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-bromo-3-carbamoylindole-1-carboxylate?
The canonical SMILES for tert-butyl 2-bromo-3-carbamoylindole-1-carboxylate is CC(C)(C)OC(=O)n1c(Br)c(C(N)=O)c2ccccc21.
What is the InChIKey of tert-butyl 2-bromo-3-carbamoylindole-1-carboxylate?
The InChIKey is DVUDDEUOFLQBGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O3/c1-14(2,3)20-13(19)17-9-7-5-4-6-8(9)10(11(17)15)12(16)18/h4-7H,1-3H3,(H2,16,18).
What are the key properties of tert-butyl 2-bromo-3-carbamoylindole-1-carboxylate?
tert-butyl 2-bromo-3-carbamoylindole-1-carboxylate has a molecular weight of 339.19 g/mol, XLogP of 3.29, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-bromo-3-carbamoylindole-1-carboxylate is sourced from PubChem (CID 175318804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).