tert-butyl 5-bromo-2-[5-(pyridin-3-ylmethylamino)-3-pyridinyl]indole-1-carboxylate

C24H23BrN4O2 — CID 11533074

IUPACtert-butyl 5-bromo-2-[5-(pyridin-3-ylmethylamino)-3-pyridinyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2cncc(NCc3cccnc3)c2)cc2cc(Br)ccc21
InChIInChI=1S/C24H23BrN4O2/c1-24(2,3)31-23(30)29-21-7-6-19(25)9-17(21)11-22(29)18-10-20(15-27-14-18)28-13-16-5-4-8-26-12-16/h4-12,14-15,28H,13H2,1-3H3
InChIKeyBPNZNKMDLWHDMQ-UHFFFAOYSA-N
MW479.38 g/mol
LogP6.26
Rot. Bonds4

About tert-butyl 5-bromo-2-[5-(pyridin-3-ylmethylamino)-3-pyridinyl]indole-1-carboxylate

tert-butyl 5-bromo-2-[5-(pyridin-3-ylmethylamino)-3-pyridinyl]indole-1-carboxylate (PubChem CID 11533074) has the molecular formula C24H23BrN4O2 and a molecular weight of 479.38 g/mol. Its IUPAC name is tert-butyl 5-bromo-2-[5-(pyridin-3-ylmethylamino)-3-pyridinyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-bromo-2-[5-(pyridin-3-ylmethylamino)-3-pyridinyl]indole-1-carboxylate
PubChem CID11533074
Molecular FormulaC24H23BrN4O2
Molecular Weight479.38 g/mol
Exact Mass478.10
IUPAC Nametert-butyl 5-bromo-2-[5-(pyridin-3-ylmethylamino)-3-pyridinyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2cncc(NCc3cccnc3)c2)cc2cc(Br)ccc21
InChIInChI=1S/C24H23BrN4O2/c1-24(2,3)31-23(30)29-21-7-6-19(25)9-17(21)11-22(29)18-10-20(15-27-14-18)28-13-16-5-4-8-26-12-16/h4-12,14-15,28H,13H2,1-3H3
InChIKeyBPNZNKMDLWHDMQ-UHFFFAOYSA-N
XLogP6.26
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.38
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-bromo-2-[5-(pyridin-3-ylmethylamino)-3-pyridinyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 5-bromo-2-[5-(pyridin-3-ylmethylamino)-3-pyridinyl]indole-1-carboxylate (CID 11533074) is tert-butyl 5-bromo-2-[5-(pyridin-3-ylmethylamino)-3-pyridinyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-bromo-2-[5-(pyridin-3-ylmethylamino)-3-pyridinyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 5-bromo-2-[5-(pyridin-3-ylmethylamino)-3-pyridinyl]indole-1-carboxylate is CC(C)(C)OC(=O)n1c(-c2cncc(NCc3cccnc3)c2)cc2cc(Br)ccc21.
What is the InChIKey of tert-butyl 5-bromo-2-[5-(pyridin-3-ylmethylamino)-3-pyridinyl]indole-1-carboxylate?
The InChIKey is BPNZNKMDLWHDMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrN4O2/c1-24(2,3)31-23(30)29-21-7-6-19(25)9-17(21)11-22(29)18-10-20(15-27-14-18)28-13-16-5-4-8-26-12-16/h4-12,14-15,28H,13H2,1-3H3.
What are the key properties of tert-butyl 5-bromo-2-[5-(pyridin-3-ylmethylamino)-3-pyridinyl]indole-1-carboxylate?
tert-butyl 5-bromo-2-[5-(pyridin-3-ylmethylamino)-3-pyridinyl]indole-1-carboxylate has a molecular weight of 479.38 g/mol, XLogP of 6.26, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-bromo-2-[5-(pyridin-3-ylmethylamino)-3-pyridinyl]indole-1-carboxylate is sourced from PubChem (CID 11533074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).