tert-butyl 4-chloro-2-[2-(pyridin-2-ylmethoxy)-4-pyridinyl]pyrrolo[2,3-b]pyridine-1-carboxylate

C23H21ClN4O3 — CID 172570908

IUPACtert-butyl 4-chloro-2-[2-(pyridin-2-ylmethoxy)-4-pyridinyl]pyrrolo[2,3-b]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2ccnc(OCc3ccccn3)c2)cc2c(Cl)ccnc21
InChIInChI=1S/C23H21ClN4O3/c1-23(2,3)31-22(29)28-19(13-17-18(24)8-11-27-21(17)28)15-7-10-26-20(12-15)30-14-16-6-4-5-9-25-16/h4-13H,14H2,1-3H3
InChIKeyDBZZHPKDXNRUMK-UHFFFAOYSA-N
MW436.90 g/mol
LogP5.51
Rot. Bonds4

About tert-butyl 4-chloro-2-[2-(pyridin-2-ylmethoxy)-4-pyridinyl]pyrrolo[2,3-b]pyridine-1-carboxylate

tert-butyl 4-chloro-2-[2-(pyridin-2-ylmethoxy)-4-pyridinyl]pyrrolo[2,3-b]pyridine-1-carboxylate (PubChem CID 172570908) has the molecular formula C23H21ClN4O3 and a molecular weight of 436.90 g/mol. Its IUPAC name is tert-butyl 4-chloro-2-[2-(pyridin-2-ylmethoxy)-4-pyridinyl]pyrrolo[2,3-b]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-chloro-2-[2-(pyridin-2-ylmethoxy)-4-pyridinyl]pyrrolo[2,3-b]pyridine-1-carboxylate
PubChem CID172570908
Molecular FormulaC23H21ClN4O3
Molecular Weight436.90 g/mol
Exact Mass436.13
IUPAC Nametert-butyl 4-chloro-2-[2-(pyridin-2-ylmethoxy)-4-pyridinyl]pyrrolo[2,3-b]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2ccnc(OCc3ccccn3)c2)cc2c(Cl)ccnc21
InChIInChI=1S/C23H21ClN4O3/c1-23(2,3)31-22(29)28-19(13-17-18(24)8-11-27-21(17)28)15-7-10-26-20(12-15)30-14-16-6-4-5-9-25-16/h4-13H,14H2,1-3H3
InChIKeyDBZZHPKDXNRUMK-UHFFFAOYSA-N
XLogP5.51
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.90
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-chloro-2-[2-(pyridin-2-ylmethoxy)-4-pyridinyl]pyrrolo[2,3-b]pyridine-1-carboxylate with MolForge

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Related Compounds

tert-butyl pyrido[2,3-b]indole-9-carboxylate
CID 141177264
[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyridin-2-ylpyrrolo[2,3-b]pyridin-2-yl]boronic acid
CID 140889370
tert-butyl 3-bromo-5-(3-chloro-2-pyridinyl)-7-(2-pyridin-2-ylethoxy)indazole-1-carboxylate
CID 58540800
tert-butyl 3-(pyridin-2-ylmethoxy)propanoate
CID 14833129
tert-butyl N-[3-oxo-3-(pyridin-2-ylmethoxyamino)propyl]carbamate
CID 154760878
tert-butyl 3-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]oxyazetidine-1-carboxylate
CID 69491695
2,2-dimethyl-N-(pyridin-2-ylmethoxy)propanamide
CID 86795436
tert-butyl (2S)-2-(2-pyridin-2-ylacetyl)pyrrolidine-1-carboxylate
CID 93481126
tert-butyl 3-(4-chloropyrazolo[3,4-b]pyridin-1-yl)azetidine-1-carboxylate
CID 165484370
tert-butyl 3-[methyl(pyridin-2-ylmethyl)amino]pyrrolidine-1-carboxylate
CID 71647426
tert-butyl 3-(aminomethyl)pyrrolo[2,3-b]pyridine-1-carboxylate
CID 71748494
tert-butyl 3-[methyl(pyridin-2-ylmethyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 75387475

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-chloro-2-[2-(pyridin-2-ylmethoxy)-4-pyridinyl]pyrrolo[2,3-b]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-chloro-2-[2-(pyridin-2-ylmethoxy)-4-pyridinyl]pyrrolo[2,3-b]pyridine-1-carboxylate (CID 172570908) is tert-butyl 4-chloro-2-[2-(pyridin-2-ylmethoxy)-4-pyridinyl]pyrrolo[2,3-b]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-chloro-2-[2-(pyridin-2-ylmethoxy)-4-pyridinyl]pyrrolo[2,3-b]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-chloro-2-[2-(pyridin-2-ylmethoxy)-4-pyridinyl]pyrrolo[2,3-b]pyridine-1-carboxylate is CC(C)(C)OC(=O)n1c(-c2ccnc(OCc3ccccn3)c2)cc2c(Cl)ccnc21.
What is the InChIKey of tert-butyl 4-chloro-2-[2-(pyridin-2-ylmethoxy)-4-pyridinyl]pyrrolo[2,3-b]pyridine-1-carboxylate?
The InChIKey is DBZZHPKDXNRUMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O3/c1-23(2,3)31-22(29)28-19(13-17-18(24)8-11-27-21(17)28)15-7-10-26-20(12-15)30-14-16-6-4-5-9-25-16/h4-13H,14H2,1-3H3.
What are the key properties of tert-butyl 4-chloro-2-[2-(pyridin-2-ylmethoxy)-4-pyridinyl]pyrrolo[2,3-b]pyridine-1-carboxylate?
tert-butyl 4-chloro-2-[2-(pyridin-2-ylmethoxy)-4-pyridinyl]pyrrolo[2,3-b]pyridine-1-carboxylate has a molecular weight of 436.90 g/mol, XLogP of 5.51, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-chloro-2-[2-(pyridin-2-ylmethoxy)-4-pyridinyl]pyrrolo[2,3-b]pyridine-1-carboxylate is sourced from PubChem (CID 172570908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).