(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-cyclooctylmethanone

C16H19BrN2O — CID 106884881

IUPAC(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-cyclooctylmethanone
SMILESO=C(c1c[nH]c2ncc(Br)cc12)C1CCCCCCC1
InChIInChI=1S/C16H19BrN2O/c17-12-8-13-14(10-19-16(13)18-9-12)15(20)11-6-4-2-1-3-5-7-11/h8-11H,1-7H2,(H,18,19)
InChIKeyCSVGXGIEKPWGSN-UHFFFAOYSA-N
MW335.25 g/mol
LogP4.87
Rot. Bonds2

About (5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-cyclooctylmethanone

(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-cyclooctylmethanone (PubChem CID 106884881) has the molecular formula C16H19BrN2O and a molecular weight of 335.25 g/mol. Its IUPAC name is (5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-cyclooctylmethanone.

Molecular Properties

Compound Name(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-cyclooctylmethanone
PubChem CID106884881
Molecular FormulaC16H19BrN2O
Molecular Weight335.25 g/mol
Exact Mass334.07
IUPAC Name(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-cyclooctylmethanone
SMILESO=C(c1c[nH]c2ncc(Br)cc12)C1CCCCCCC1
InChIInChI=1S/C16H19BrN2O/c17-12-8-13-14(10-19-16(13)18-9-12)15(20)11-6-4-2-1-3-5-7-11/h8-11H,1-7H2,(H,18,19)
InChIKeyCSVGXGIEKPWGSN-UHFFFAOYSA-N
XLogP4.87
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.25
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(1,1-dioxothian-2-yl)methanone
CID 106884916
2-bicyclo[2.2.1]heptanyl-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 106884827
(5-bromo-1H-indol-3-yl)-cycloheptylmethanone
CID 63491644
(5-bromo-1H-indol-3-yl)-cyclopentylmethanone
CID 43162090
5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carboxamide;ethane
CID 153389354
methyl 2-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-oxoacetate
CID 73013620
(2-amino-5-bromo-3-pyridinyl)-cyclopentylmethanone
CID 59699866
(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(3,5-dichlorophenyl)methanone
CID 58086013
(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2,4,6-trifluorophenyl)methanone
CID 106884906
cyclohexyl(1H-pyrrolo[3,2-c]pyridin-3-yl)methanone
CID 102626384
(2-amino-3-chlorophenyl)-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 106884994
1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)octan-1-one
CID 106884870

Frequently Asked Questions

What is the IUPAC name of (5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-cyclooctylmethanone?
The IUPAC name of (5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-cyclooctylmethanone (CID 106884881) is (5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-cyclooctylmethanone.
What is the SMILES notation for (5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-cyclooctylmethanone?
The canonical SMILES for (5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-cyclooctylmethanone is O=C(c1c[nH]c2ncc(Br)cc12)C1CCCCCCC1.
What is the InChIKey of (5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-cyclooctylmethanone?
The InChIKey is CSVGXGIEKPWGSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2O/c17-12-8-13-14(10-19-16(13)18-9-12)15(20)11-6-4-2-1-3-5-7-11/h8-11H,1-7H2,(H,18,19).
What are the key properties of (5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-cyclooctylmethanone?
(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-cyclooctylmethanone has a molecular weight of 335.25 g/mol, XLogP of 4.87, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-cyclooctylmethanone is sourced from PubChem (CID 106884881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).