tert-butyl 4-(3-bromo-1H-pyrrolo[2,3-c]pyridin-5-yl)piperidine-1-carboxylate

C17H22BrN3O2 — CID 151220884

IUPACtert-butyl 4-(3-bromo-1H-pyrrolo[2,3-c]pyridin-5-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc3c(Br)c[nH]c3cn2)CC1
InChIInChI=1S/C17H22BrN3O2/c1-17(2,3)23-16(22)21-6-4-11(5-7-21)14-8-12-13(18)9-19-15(12)10-20-14/h8-11,19H,4-7H2,1-3H3
InChIKeyNMGKKACMOXILBE-UHFFFAOYSA-N
MW380.29 g/mol
LogP4.44
Rot. Bonds1

About tert-butyl 4-(3-bromo-1H-pyrrolo[2,3-c]pyridin-5-yl)piperidine-1-carboxylate

tert-butyl 4-(3-bromo-1H-pyrrolo[2,3-c]pyridin-5-yl)piperidine-1-carboxylate (PubChem CID 151220884) has the molecular formula C17H22BrN3O2 and a molecular weight of 380.29 g/mol. Its IUPAC name is tert-butyl 4-(3-bromo-1H-pyrrolo[2,3-c]pyridin-5-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-bromo-1H-pyrrolo[2,3-c]pyridin-5-yl)piperidine-1-carboxylate
PubChem CID151220884
Molecular FormulaC17H22BrN3O2
Molecular Weight380.29 g/mol
Exact Mass379.09
IUPAC Nametert-butyl 4-(3-bromo-1H-pyrrolo[2,3-c]pyridin-5-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc3c(Br)c[nH]c3cn2)CC1
InChIInChI=1S/C17H22BrN3O2/c1-17(2,3)23-16(22)21-6-4-11(5-7-21)14-8-12-13(18)9-19-15(12)10-20-14/h8-11,19H,4-7H2,1-3H3
InChIKeyNMGKKACMOXILBE-UHFFFAOYSA-N
XLogP4.44
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.29
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-bromo-1H-pyrrolo[2,3-c]pyridin-5-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-bromo-1H-pyrrolo[2,3-c]pyridin-5-yl)piperidine-1-carboxylate (CID 151220884) is tert-butyl 4-(3-bromo-1H-pyrrolo[2,3-c]pyridin-5-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-bromo-1H-pyrrolo[2,3-c]pyridin-5-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-bromo-1H-pyrrolo[2,3-c]pyridin-5-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cc3c(Br)c[nH]c3cn2)CC1.
What is the InChIKey of tert-butyl 4-(3-bromo-1H-pyrrolo[2,3-c]pyridin-5-yl)piperidine-1-carboxylate?
The InChIKey is NMGKKACMOXILBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrN3O2/c1-17(2,3)23-16(22)21-6-4-11(5-7-21)14-8-12-13(18)9-19-15(12)10-20-14/h8-11,19H,4-7H2,1-3H3.
What are the key properties of tert-butyl 4-(3-bromo-1H-pyrrolo[2,3-c]pyridin-5-yl)piperidine-1-carboxylate?
tert-butyl 4-(3-bromo-1H-pyrrolo[2,3-c]pyridin-5-yl)piperidine-1-carboxylate has a molecular weight of 380.29 g/mol, XLogP of 4.44, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-bromo-1H-pyrrolo[2,3-c]pyridin-5-yl)piperidine-1-carboxylate is sourced from PubChem (CID 151220884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).