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

C16H19BrN2O2 — CID 175567667

IUPACtert-butyl 5-bromo-3-(cyclopropylamino)indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(NC2CC2)c2cc(Br)ccc21
InChIInChI=1S/C16H19BrN2O2/c1-16(2,3)21-15(20)19-9-13(18-11-5-6-11)12-8-10(17)4-7-14(12)19/h4,7-9,11,18H,5-6H2,1-3H3
InChIKeyXZQXSUYUDLEGKW-UHFFFAOYSA-N
MW351.24 g/mol
LogP4.76
Rot. Bonds2

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

tert-butyl 5-bromo-3-(cyclopropylamino)indole-1-carboxylate (PubChem CID 175567667) has the molecular formula C16H19BrN2O2 and a molecular weight of 351.24 g/mol. Its IUPAC name is tert-butyl 5-bromo-3-(cyclopropylamino)indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-bromo-3-(cyclopropylamino)indole-1-carboxylate
PubChem CID175567667
Molecular FormulaC16H19BrN2O2
Molecular Weight351.24 g/mol
Exact Mass350.06
IUPAC Nametert-butyl 5-bromo-3-(cyclopropylamino)indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(NC2CC2)c2cc(Br)ccc21
InChIInChI=1S/C16H19BrN2O2/c1-16(2,3)21-15(20)19-9-13(18-11-5-6-11)12-8-10(17)4-7-14(12)19/h4,7-9,11,18H,5-6H2,1-3H3
InChIKeyXZQXSUYUDLEGKW-UHFFFAOYSA-N
XLogP4.76
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.24
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-bromo-3-(cyclopropylamino)indole-1-carboxylate?
The IUPAC name of tert-butyl 5-bromo-3-(cyclopropylamino)indole-1-carboxylate (CID 175567667) is tert-butyl 5-bromo-3-(cyclopropylamino)indole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-bromo-3-(cyclopropylamino)indole-1-carboxylate?
The canonical SMILES for tert-butyl 5-bromo-3-(cyclopropylamino)indole-1-carboxylate is CC(C)(C)OC(=O)n1cc(NC2CC2)c2cc(Br)ccc21.
What is the InChIKey of tert-butyl 5-bromo-3-(cyclopropylamino)indole-1-carboxylate?
The InChIKey is XZQXSUYUDLEGKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2O2/c1-16(2,3)21-15(20)19-9-13(18-11-5-6-11)12-8-10(17)4-7-14(12)19/h4,7-9,11,18H,5-6H2,1-3H3.
What are the key properties of tert-butyl 5-bromo-3-(cyclopropylamino)indole-1-carboxylate?
tert-butyl 5-bromo-3-(cyclopropylamino)indole-1-carboxylate has a molecular weight of 351.24 g/mol, XLogP of 4.76, 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-(cyclopropylamino)indole-1-carboxylate is sourced from PubChem (CID 175567667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).