tert-butyl 4-[2-(6-bromo-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)ethyl]piperazine-1-carboxylate

C18H27BrN4O2 — CID 139422107

IUPACtert-butyl 4-[2-(6-bromo-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCN2CCc3ccc(Br)nc32)CC1
InChIInChI=1S/C18H27BrN4O2/c1-18(2,3)25-17(24)23-12-9-21(10-13-23)8-11-22-7-6-14-4-5-15(19)20-16(14)22/h4-5H,6-13H2,1-3H3
InChIKeyNPPCDQXWGXSVQN-UHFFFAOYSA-N
MW411.34 g/mol
LogP2.76
Rot. Bonds3

About tert-butyl 4-[2-(6-bromo-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)ethyl]piperazine-1-carboxylate

tert-butyl 4-[2-(6-bromo-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)ethyl]piperazine-1-carboxylate (PubChem CID 139422107) has the molecular formula C18H27BrN4O2 and a molecular weight of 411.34 g/mol. Its IUPAC name is tert-butyl 4-[2-(6-bromo-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(6-bromo-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)ethyl]piperazine-1-carboxylate
PubChem CID139422107
Molecular FormulaC18H27BrN4O2
Molecular Weight411.34 g/mol
Exact Mass410.13
IUPAC Nametert-butyl 4-[2-(6-bromo-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCN2CCc3ccc(Br)nc32)CC1
InChIInChI=1S/C18H27BrN4O2/c1-18(2,3)25-17(24)23-12-9-21(10-13-23)8-11-22-7-6-14-4-5-15(19)20-16(14)22/h4-5H,6-13H2,1-3H3
InChIKeyNPPCDQXWGXSVQN-UHFFFAOYSA-N
XLogP2.76
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.34
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-(3,3-dimethylbutyl)piperazine-1-carboxylate;ethane
CID 143188940
tert-butyl 4-(4-phenylbut-3-enyl)piperazine-1-carboxylate
CID 77144706
tert-butyl 4-(3-bromopropyl)piperazine-1-carboxylate
CID 15946517
tert-butyl 4-(2-pyridin-4-ylethyl)piperazine-1-carboxylate
CID 22321631
tert-butyl 4-(6-bromopyridine-2-carbonyl)piperazine-1-carboxylate
CID 58229734
tert-butyl 4-[2-(4-chloro-2-oxopyrrolidin-1-yl)ethyl]piperazine-1-carboxylate
CID 168687219
tert-butyl 4-(5-bromo-1H-imidazo[4,5-b]pyridin-2-yl)piperazine-1-carboxylate
CID 171778034
tert-butyl 4-(2-methylsulfonylethyl)piperazine-1-carboxylate
CID 66649624
tert-butyl 4-(2-bromoethyl)-1,4-diazepane-1-carboxylate
CID 114293385
tert-butyl 4-(2-aminoethyl)piperazine-1-carboxylate;hydrochloride
CID 134159111
tert-butyl (3S)-4-(6-bromo-3-methoxy-2-pyridinyl)-3-methylpiperazine-1-carboxylate
CID 118555234
tert-butyl 4-(5-bromo-2-oxo-1H-pyrazin-3-yl)piperazine-1-carboxylate
CID 146251961

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(6-bromo-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(6-bromo-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)ethyl]piperazine-1-carboxylate (CID 139422107) is tert-butyl 4-[2-(6-bromo-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(6-bromo-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(6-bromo-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)ethyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CCN2CCc3ccc(Br)nc32)CC1.
What is the InChIKey of tert-butyl 4-[2-(6-bromo-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)ethyl]piperazine-1-carboxylate?
The InChIKey is NPPCDQXWGXSVQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BrN4O2/c1-18(2,3)25-17(24)23-12-9-21(10-13-23)8-11-22-7-6-14-4-5-15(19)20-16(14)22/h4-5H,6-13H2,1-3H3.
What are the key properties of tert-butyl 4-[2-(6-bromo-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)ethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-(6-bromo-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)ethyl]piperazine-1-carboxylate has a molecular weight of 411.34 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(6-bromo-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 139422107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).