methyl 3-[3-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzoate

C22H18N2O3 — CID 166632247

IUPACmethyl 3-[3-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzoate
SMILESCOC(=O)c1cccc(-c2cnc3[nH]cc(-c4cccc(OC)c4)c3c2)c1
InChIInChI=1S/C22H18N2O3/c1-26-18-8-4-6-15(10-18)20-13-24-21-19(20)11-17(12-23-21)14-5-3-7-16(9-14)22(25)27-2/h3-13H,1-2H3,(H,23,24)
InChIKeyJDCBKAMTBOVBEO-UHFFFAOYSA-N
MW358.40 g/mol
LogP4.69
Rot. Bonds4

About methyl 3-[3-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzoate

methyl 3-[3-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzoate (PubChem CID 166632247) has the molecular formula C22H18N2O3 and a molecular weight of 358.40 g/mol. Its IUPAC name is methyl 3-[3-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[3-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzoate
PubChem CID166632247
Molecular FormulaC22H18N2O3
Molecular Weight358.40 g/mol
Exact Mass358.13
IUPAC Namemethyl 3-[3-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzoate
SMILESCOC(=O)c1cccc(-c2cnc3[nH]cc(-c4cccc(OC)c4)c3c2)c1
InChIInChI=1S/C22H18N2O3/c1-26-18-8-4-6-15(10-18)20-13-24-21-19(20)11-17(12-23-21)14-5-3-7-16(9-14)22(25)27-2/h3-13H,1-2H3,(H,23,24)
InChIKeyJDCBKAMTBOVBEO-UHFFFAOYSA-N
XLogP4.69
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzoate?
The IUPAC name of methyl 3-[3-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzoate (CID 166632247) is methyl 3-[3-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzoate.
What is the SMILES notation for methyl 3-[3-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzoate?
The canonical SMILES for methyl 3-[3-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzoate is COC(=O)c1cccc(-c2cnc3[nH]cc(-c4cccc(OC)c4)c3c2)c1.
What is the InChIKey of methyl 3-[3-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzoate?
The InChIKey is JDCBKAMTBOVBEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O3/c1-26-18-8-4-6-15(10-18)20-13-24-21-19(20)11-17(12-23-21)14-5-3-7-16(9-14)22(25)27-2/h3-13H,1-2H3,(H,23,24).
What are the key properties of methyl 3-[3-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzoate?
methyl 3-[3-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzoate has a molecular weight of 358.40 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzoate is sourced from PubChem (CID 166632247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).