tert-butyl 5-bromo-3-(1-carbamoylcyclopropyl)indole-1-carboxylate

C17H19BrN2O3 — CID 175567808

IUPACtert-butyl 5-bromo-3-(1-carbamoylcyclopropyl)indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(C2(C(N)=O)CC2)c2cc(Br)ccc21
InChIInChI=1S/C17H19BrN2O3/c1-16(2,3)23-15(22)20-9-12(17(6-7-17)14(19)21)11-8-10(18)4-5-13(11)20/h4-5,8-9H,6-7H2,1-3H3,(H2,19,21)
InChIKeyMCQBZQAZUWBUDG-UHFFFAOYSA-N
MW379.25 g/mol
LogP3.70
Rot. Bonds2

About tert-butyl 5-bromo-3-(1-carbamoylcyclopropyl)indole-1-carboxylate

tert-butyl 5-bromo-3-(1-carbamoylcyclopropyl)indole-1-carboxylate (PubChem CID 175567808) has the molecular formula C17H19BrN2O3 and a molecular weight of 379.25 g/mol. Its IUPAC name is tert-butyl 5-bromo-3-(1-carbamoylcyclopropyl)indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-bromo-3-(1-carbamoylcyclopropyl)indole-1-carboxylate
PubChem CID175567808
Molecular FormulaC17H19BrN2O3
Molecular Weight379.25 g/mol
Exact Mass378.06
IUPAC Nametert-butyl 5-bromo-3-(1-carbamoylcyclopropyl)indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(C2(C(N)=O)CC2)c2cc(Br)ccc21
InChIInChI=1S/C17H19BrN2O3/c1-16(2,3)23-15(22)20-9-12(17(6-7-17)14(19)21)11-8-10(18)4-5-13(11)20/h4-5,8-9H,6-7H2,1-3H3,(H2,19,21)
InChIKeyMCQBZQAZUWBUDG-UHFFFAOYSA-N
XLogP3.70
TPSA74.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.25
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-(2-aminoethyl)-5-bromoindole-1-carboxylate
CID 138109219
tert-butyl 5-bromo-3-(1,2-diaminoethyl)indole-1-carboxylate
CID 134851711
tert-butyl 5-bromo-3-(cyclopropylamino)indole-1-carboxylate
CID 175567667
tert-butyl 5-carbamoyl-3-iodoindole-1-carboxylate
CID 67960127
tert-butyl 5-bromoindole-1-carboxylate
CID 76974567
tert-butyl 3-bromo-6-methylcarbazole-9-carboxylate
CID 21072274
tert-butyl 6-bromo-3-(2-methoxy-2-oxoethyl)indole-1-carboxylate
CID 163231154
tert-butyl 5-acetyloxy-3-bromoindole-1-carboxylate
CID 166107029
CID 163971727
CID 163971727
5-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carboxylic acid
CID 53403123
tert-butyl 5-bromo-3-iodoindazole-1-carboxylate
CID 53439660
tert-butyl 3-(aminomethyl)indole-1-carboxylate
CID 10999341

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-bromo-3-(1-carbamoylcyclopropyl)indole-1-carboxylate?
The IUPAC name of tert-butyl 5-bromo-3-(1-carbamoylcyclopropyl)indole-1-carboxylate (CID 175567808) is tert-butyl 5-bromo-3-(1-carbamoylcyclopropyl)indole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-bromo-3-(1-carbamoylcyclopropyl)indole-1-carboxylate?
The canonical SMILES for tert-butyl 5-bromo-3-(1-carbamoylcyclopropyl)indole-1-carboxylate is CC(C)(C)OC(=O)n1cc(C2(C(N)=O)CC2)c2cc(Br)ccc21.
What is the InChIKey of tert-butyl 5-bromo-3-(1-carbamoylcyclopropyl)indole-1-carboxylate?
The InChIKey is MCQBZQAZUWBUDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2O3/c1-16(2,3)23-15(22)20-9-12(17(6-7-17)14(19)21)11-8-10(18)4-5-13(11)20/h4-5,8-9H,6-7H2,1-3H3,(H2,19,21).
What are the key properties of tert-butyl 5-bromo-3-(1-carbamoylcyclopropyl)indole-1-carboxylate?
tert-butyl 5-bromo-3-(1-carbamoylcyclopropyl)indole-1-carboxylate has a molecular weight of 379.25 g/mol, XLogP of 3.70, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-bromo-3-(1-carbamoylcyclopropyl)indole-1-carboxylate is sourced from PubChem (CID 175567808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).