(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-(3-methoxy-4-methylphenyl)methanone

C16H13ClN2O2 — CID 115512615

IUPAC(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-(3-methoxy-4-methylphenyl)methanone
SMILESCOc1cc(C(=O)c2c[nH]c3nccc(Cl)c23)ccc1C
InChIInChI=1S/C16H13ClN2O2/c1-9-3-4-10(7-13(9)21-2)15(20)11-8-19-16-14(11)12(17)5-6-18-16/h3-8H,1-2H3,(H,18,19)
InChIKeyJAVNSYVKGPYGSG-UHFFFAOYSA-N
MW300.75 g/mol
LogP3.76
Rot. Bonds3

About (4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-(3-methoxy-4-methylphenyl)methanone

(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-(3-methoxy-4-methylphenyl)methanone (PubChem CID 115512615) has the molecular formula C16H13ClN2O2 and a molecular weight of 300.75 g/mol. Its IUPAC name is (4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-(3-methoxy-4-methylphenyl)methanone.

Molecular Properties

Compound Name(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-(3-methoxy-4-methylphenyl)methanone
PubChem CID115512615
Molecular FormulaC16H13ClN2O2
Molecular Weight300.75 g/mol
Exact Mass300.07
IUPAC Name(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-(3-methoxy-4-methylphenyl)methanone
SMILESCOc1cc(C(=O)c2c[nH]c3nccc(Cl)c23)ccc1C
InChIInChI=1S/C16H13ClN2O2/c1-9-3-4-10(7-13(9)21-2)15(20)11-8-19-16-14(11)12(17)5-6-18-16/h3-8H,1-2H3,(H,18,19)
InChIKeyJAVNSYVKGPYGSG-UHFFFAOYSA-N
XLogP3.76
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.75
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3-amino-4-methoxyphenyl)-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 115512784
(3-bromo-4-methylphenyl)-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 115512647
(4-chloro-3-fluorophenyl)-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 107998394
(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2-fluoro-4-methoxyphenyl)methanone
CID 102882309
(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-(4-ethylphenyl)methanone
CID 115512719
(3-amino-4-fluorophenyl)-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 115512800
(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-(3,5-diaminophenyl)methanone
CID 115512779
(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2-fluoro-5-methylphenyl)methanone
CID 115512690
(3-bromo-5-fluorophenyl)-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 115512642
(5-chloro-2-fluorophenyl)-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 115512689
(3-bromo-2-methylphenyl)-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 115512724
1H-indol-3-yl-(3-methoxy-4-methylphenyl)methanone
CID 43339248

Frequently Asked Questions

What is the IUPAC name of (4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-(3-methoxy-4-methylphenyl)methanone?
The IUPAC name of (4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-(3-methoxy-4-methylphenyl)methanone (CID 115512615) is (4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-(3-methoxy-4-methylphenyl)methanone.
What is the SMILES notation for (4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-(3-methoxy-4-methylphenyl)methanone?
The canonical SMILES for (4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-(3-methoxy-4-methylphenyl)methanone is COc1cc(C(=O)c2c[nH]c3nccc(Cl)c23)ccc1C.
What is the InChIKey of (4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-(3-methoxy-4-methylphenyl)methanone?
The InChIKey is JAVNSYVKGPYGSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O2/c1-9-3-4-10(7-13(9)21-2)15(20)11-8-19-16-14(11)12(17)5-6-18-16/h3-8H,1-2H3,(H,18,19).
What are the key properties of (4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-(3-methoxy-4-methylphenyl)methanone?
(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-(3-methoxy-4-methylphenyl)methanone has a molecular weight of 300.75 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-(3-methoxy-4-methylphenyl)methanone is sourced from PubChem (CID 115512615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).