5-bromo-1H-pyrrolo[2,3-b]pyridine;ethyl 1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methane

C20H27BrN4O2 — CID 158106087

IUPAC5-bromo-1H-pyrrolo[2,3-b]pyridine;ethyl 1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methane
SMILESBrc1cnc2[nH]ccc2c1.C.C.C.CCOC(=O)c1cnc2[nH]ccc2c1
InChIInChI=1S/C10H10N2O2.C7H5BrN2.3CH4/c1-2-14-10(13)8-5-7-3-4-11-9(7)12-6-8;8-6-3-5-1-2-9-7(5)10-4-6;;;/h3-6H,2H2,1H3,(H,11,12);1-4H,(H,9,10);3*1H4
InChIKeyFPVRLRRRKRSCPY-UHFFFAOYSA-N
MW435.37 g/mol
LogP5.97
Rot. Bonds2

About 5-bromo-1H-pyrrolo[2,3-b]pyridine;ethyl 1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methane

5-bromo-1H-pyrrolo[2,3-b]pyridine;ethyl 1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methane (PubChem CID 158106087) has the molecular formula C20H27BrN4O2 and a molecular weight of 435.37 g/mol. Its IUPAC name is 5-bromo-1H-pyrrolo[2,3-b]pyridine;ethyl 1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methane.

Molecular Properties

Compound Name5-bromo-1H-pyrrolo[2,3-b]pyridine;ethyl 1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methane
PubChem CID158106087
Molecular FormulaC20H27BrN4O2
Molecular Weight435.37 g/mol
Exact Mass434.13
IUPAC Name5-bromo-1H-pyrrolo[2,3-b]pyridine;ethyl 1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methane
SMILESBrc1cnc2[nH]ccc2c1.C.C.C.CCOC(=O)c1cnc2[nH]ccc2c1
InChIInChI=1S/C10H10N2O2.C7H5BrN2.3CH4/c1-2-14-10(13)8-5-7-3-4-11-9(7)12-6-8;8-6-3-5-1-2-9-7(5)10-4-6;;;/h3-6H,2H2,1H3,(H,11,12);1-4H,(H,9,10);3*1H4
InChIKeyFPVRLRRRKRSCPY-UHFFFAOYSA-N
XLogP5.97
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.37
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1H-pyrrolo[2,3-b]pyridine-3-carboxylate
CID 21110084
Lepzacitinib
CID 138624627
Ethyl 1H-pyrrolo(2,3-b)pyridine-4-carboxylate
CID 56773892
methyl 6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyridine-3-carboxylate
CID 68027131
(R)-6-((1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl)(methyl)amino)nicotinic acid
CID 68029369
methyl 2-(5-methyl-1H-imidazol-4-yl)-3-(2-morpholin-4-ylethylamino)imidazo[1,2-a]pyridine-6-carboxylate
CID 154620342
(3-Endo)-8-methyl-8-azabicyclo(3.2.1)oct-3-YL 1H-pyrrolo(2,3-B)pyridine-3-carboxylate
CID 24752838
methyl 5-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridine-3-carboxylate
CID 137657071
[(1S,5R)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 1H-pyrrolo[2,3-b]pyridine-3-carboxylate
CID 44629521
US10981906, Example 132
CID 138595374
US10981906, Example 133
CID 138595375
US10981906, Example 24
CID 138595380

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1H-pyrrolo[2,3-b]pyridine;ethyl 1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methane?
The IUPAC name of 5-bromo-1H-pyrrolo[2,3-b]pyridine;ethyl 1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methane (CID 158106087) is 5-bromo-1H-pyrrolo[2,3-b]pyridine;ethyl 1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methane.
What is the SMILES notation for 5-bromo-1H-pyrrolo[2,3-b]pyridine;ethyl 1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methane?
The canonical SMILES for 5-bromo-1H-pyrrolo[2,3-b]pyridine;ethyl 1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methane is Brc1cnc2[nH]ccc2c1.C.C.C.CCOC(=O)c1cnc2[nH]ccc2c1.
What is the InChIKey of 5-bromo-1H-pyrrolo[2,3-b]pyridine;ethyl 1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methane?
The InChIKey is FPVRLRRRKRSCPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O2.C7H5BrN2.3CH4/c1-2-14-10(13)8-5-7-3-4-11-9(7)12-6-8;8-6-3-5-1-2-9-7(5)10-4-6;;;/h3-6H,2H2,1H3,(H,11,12);1-4H,(H,9,10);3*1H4.
What are the key properties of 5-bromo-1H-pyrrolo[2,3-b]pyridine;ethyl 1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methane?
5-bromo-1H-pyrrolo[2,3-b]pyridine;ethyl 1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methane has a molecular weight of 435.37 g/mol, XLogP of 5.97, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1H-pyrrolo[2,3-b]pyridine;ethyl 1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methane is sourced from PubChem (CID 158106087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).