ethyl 3-[1-(4-cyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]butanoate

C21H21N3O2 — CID 118078486

IUPACethyl 3-[1-(4-cyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]butanoate
SMILESCCOC(=O)CC(C)c1cnc2cc(C)n(-c3ccc(C#N)cc3)c2c1
InChIInChI=1S/C21H21N3O2/c1-4-26-21(25)9-14(2)17-11-20-19(23-13-17)10-15(3)24(20)18-7-5-16(12-22)6-8-18/h5-8,10-11,13-14H,4,9H2,1-3H3
InChIKeyKULCTQGAJZOHHS-UHFFFAOYSA-N
MW347.42 g/mol
LogP4.26
Rot. Bonds5

About ethyl 3-[1-(4-cyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]butanoate

ethyl 3-[1-(4-cyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]butanoate (PubChem CID 118078486) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is ethyl 3-[1-(4-cyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]butanoate.

Molecular Properties

Compound Nameethyl 3-[1-(4-cyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]butanoate
PubChem CID118078486
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Nameethyl 3-[1-(4-cyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]butanoate
SMILESCCOC(=O)CC(C)c1cnc2cc(C)n(-c3ccc(C#N)cc3)c2c1
InChIInChI=1S/C21H21N3O2/c1-4-26-21(25)9-14(2)17-11-20-19(23-13-17)10-15(3)24(20)18-7-5-16(12-22)6-8-18/h5-8,10-11,13-14H,4,9H2,1-3H3
InChIKeyKULCTQGAJZOHHS-UHFFFAOYSA-N
XLogP4.26
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[1-(4-cyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]butanoate?
The IUPAC name of ethyl 3-[1-(4-cyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]butanoate (CID 118078486) is ethyl 3-[1-(4-cyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]butanoate.
What is the SMILES notation for ethyl 3-[1-(4-cyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]butanoate?
The canonical SMILES for ethyl 3-[1-(4-cyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]butanoate is CCOC(=O)CC(C)c1cnc2cc(C)n(-c3ccc(C#N)cc3)c2c1.
What is the InChIKey of ethyl 3-[1-(4-cyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]butanoate?
The InChIKey is KULCTQGAJZOHHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2/c1-4-26-21(25)9-14(2)17-11-20-19(23-13-17)10-15(3)24(20)18-7-5-16(12-22)6-8-18/h5-8,10-11,13-14H,4,9H2,1-3H3.
What are the key properties of ethyl 3-[1-(4-cyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]butanoate?
ethyl 3-[1-(4-cyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]butanoate has a molecular weight of 347.42 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[1-(4-cyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]butanoate is sourced from PubChem (CID 118078486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).