5-bromo-2,3-dihydro-1H-indole;tert-butyl 5-bromo-2,3-dihydroindole-1-carboxylate

C21H24Br2N2O2 — CID 158223864

IUPAC5-bromo-2,3-dihydro-1H-indole;tert-butyl 5-bromo-2,3-dihydroindole-1-carboxylate
SMILESBrc1ccc2c(c1)CCN2.CC(C)(C)OC(=O)N1CCc2cc(Br)ccc21
InChIInChI=1S/C13H16BrNO2.C8H8BrN/c1-13(2,3)17-12(16)15-7-6-9-8-10(14)4-5-11(9)15;9-7-1-2-8-6(5-7)3-4-10-8/h4-5,8H,6-7H2,1-3H3;1-2,5,10H,3-4H2
InChIKeyGDOJXBKFUNLHDT-UHFFFAOYSA-N
MW496.24 g/mol
LogP6.16
Rot. Bonds

About 5-bromo-2,3-dihydro-1H-indole;tert-butyl 5-bromo-2,3-dihydroindole-1-carboxylate

5-bromo-2,3-dihydro-1H-indole;tert-butyl 5-bromo-2,3-dihydroindole-1-carboxylate (PubChem CID 158223864) has the molecular formula C21H24Br2N2O2 and a molecular weight of 496.24 g/mol. Its IUPAC name is 5-bromo-2,3-dihydro-1H-indole;tert-butyl 5-bromo-2,3-dihydroindole-1-carboxylate.

Molecular Properties

Compound Name5-bromo-2,3-dihydro-1H-indole;tert-butyl 5-bromo-2,3-dihydroindole-1-carboxylate
PubChem CID158223864
Molecular FormulaC21H24Br2N2O2
Molecular Weight496.24 g/mol
Exact Mass494.02
IUPAC Name5-bromo-2,3-dihydro-1H-indole;tert-butyl 5-bromo-2,3-dihydroindole-1-carboxylate
SMILESBrc1ccc2c(c1)CCN2.CC(C)(C)OC(=O)N1CCc2cc(Br)ccc21
InChIInChI=1S/C13H16BrNO2.C8H8BrN/c1-13(2,3)17-12(16)15-7-6-9-8-10(14)4-5-11(9)15;9-7-1-2-8-6(5-7)3-4-10-8/h4-5,8H,6-7H2,1-3H3;1-2,5,10H,3-4H2
InChIKeyGDOJXBKFUNLHDT-UHFFFAOYSA-N
XLogP6.16
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.24
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2,3-dihydro-1H-indole;tert-butyl 5-bromo-2,3-dihydroindole-1-carboxylate?
The IUPAC name of 5-bromo-2,3-dihydro-1H-indole;tert-butyl 5-bromo-2,3-dihydroindole-1-carboxylate (CID 158223864) is 5-bromo-2,3-dihydro-1H-indole;tert-butyl 5-bromo-2,3-dihydroindole-1-carboxylate.
What is the SMILES notation for 5-bromo-2,3-dihydro-1H-indole;tert-butyl 5-bromo-2,3-dihydroindole-1-carboxylate?
The canonical SMILES for 5-bromo-2,3-dihydro-1H-indole;tert-butyl 5-bromo-2,3-dihydroindole-1-carboxylate is Brc1ccc2c(c1)CCN2.CC(C)(C)OC(=O)N1CCc2cc(Br)ccc21.
What is the InChIKey of 5-bromo-2,3-dihydro-1H-indole;tert-butyl 5-bromo-2,3-dihydroindole-1-carboxylate?
The InChIKey is GDOJXBKFUNLHDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2.C8H8BrN/c1-13(2,3)17-12(16)15-7-6-9-8-10(14)4-5-11(9)15;9-7-1-2-8-6(5-7)3-4-10-8/h4-5,8H,6-7H2,1-3H3;1-2,5,10H,3-4H2.
What are the key properties of 5-bromo-2,3-dihydro-1H-indole;tert-butyl 5-bromo-2,3-dihydroindole-1-carboxylate?
5-bromo-2,3-dihydro-1H-indole;tert-butyl 5-bromo-2,3-dihydroindole-1-carboxylate has a molecular weight of 496.24 g/mol, XLogP of 6.16, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2,3-dihydro-1H-indole;tert-butyl 5-bromo-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 158223864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).