methyl 3-[2-[5-(3,4-dimethoxyphenyl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]ethynyl]benzoate

C31H24N2O4 — CID 143240634

IUPACmethyl 3-[2-[5-(3,4-dimethoxyphenyl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]ethynyl]benzoate
SMILESCOC(=O)c1cccc(C#Cc2cn(-c3ccccc3)c3ncc(-c4ccc(OC)c(OC)c4)cc23)c1
InChIInChI=1S/C31H24N2O4/c1-35-28-15-14-22(18-29(28)36-2)25-17-27-24(13-12-21-8-7-9-23(16-21)31(34)37-3)20-33(30(27)32-19-25)26-10-5-4-6-11-26/h4-11,14-20H,1-3H3
InChIKeyUNNVVQAGQKJVTC-UHFFFAOYSA-N
MW488.54 g/mol
LogP5.90
Rot. Bonds5

About methyl 3-[2-[5-(3,4-dimethoxyphenyl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]ethynyl]benzoate

methyl 3-[2-[5-(3,4-dimethoxyphenyl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]ethynyl]benzoate (PubChem CID 143240634) has the molecular formula C31H24N2O4 and a molecular weight of 488.54 g/mol. Its IUPAC name is methyl 3-[2-[5-(3,4-dimethoxyphenyl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]ethynyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-[5-(3,4-dimethoxyphenyl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]ethynyl]benzoate
PubChem CID143240634
Molecular FormulaC31H24N2O4
Molecular Weight488.54 g/mol
Exact Mass488.17
IUPAC Namemethyl 3-[2-[5-(3,4-dimethoxyphenyl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]ethynyl]benzoate
SMILESCOC(=O)c1cccc(C#Cc2cn(-c3ccccc3)c3ncc(-c4ccc(OC)c(OC)c4)cc23)c1
InChIInChI=1S/C31H24N2O4/c1-35-28-15-14-22(18-29(28)36-2)25-17-27-24(13-12-21-8-7-9-23(16-21)31(34)37-3)20-33(30(27)32-19-25)26-10-5-4-6-11-26/h4-11,14-20H,1-3H3
InChIKeyUNNVVQAGQKJVTC-UHFFFAOYSA-N
XLogP5.90
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.54
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl 3-[2-[5-(3,4-dimethoxyphenyl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]ethynyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-[1-(benzenesulfonyl)-5-(3,4-dimethoxyphenyl)pyrrolo[2,3-b]pyridin-3-yl]benzoate
CID 70964810
methyl 4-[2-[3-[2-(3,4-dimethoxyphenyl)-2-oxoacetyl]phenyl]ethynyl]benzoate
CID 172869673
methyl 3-[1-(2-methoxyethoxymethyl)-3-(2-methoxyphenyl)pyrazolo[5,4-b]pyridin-5-yl]benzoate
CID 59836161
6-(3,4-dimethoxyphenyl)-1-phenylpyrido[2,3-d]pyrimidine-2,4-dione
CID 110171949
methyl 3-(5,6-dimethoxy-3-pyridinyl)benzoate
CID 90046409
methyl 4-(3,4-dimethoxyphenyl)benzoate
CID 14570120
methyl 3-[[(3,4-dimethoxybenzoyl)amino]carbamoyl]benzoate
CID 17175462
N'-benzoyl-3-(3,4-dimethoxyphenyl)-1-phenylpyrazole-4-carbohydrazide
CID 43012762
methyl 3-(1-phenylpyrrol-2-yl)benzoate
CID 132547671
methyl 3-[2-[3-[[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl]ethynyl]benzoate
CID 46569344
(Z)-2-cyano-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 2332925
methyl 3-(6,7-dimethoxy-4-oxoquinazolin-3-yl)benzoate
CID 7749347

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[5-(3,4-dimethoxyphenyl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]ethynyl]benzoate?
The IUPAC name of methyl 3-[2-[5-(3,4-dimethoxyphenyl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]ethynyl]benzoate (CID 143240634) is methyl 3-[2-[5-(3,4-dimethoxyphenyl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]ethynyl]benzoate.
What is the SMILES notation for methyl 3-[2-[5-(3,4-dimethoxyphenyl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]ethynyl]benzoate?
The canonical SMILES for methyl 3-[2-[5-(3,4-dimethoxyphenyl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]ethynyl]benzoate is COC(=O)c1cccc(C#Cc2cn(-c3ccccc3)c3ncc(-c4ccc(OC)c(OC)c4)cc23)c1.
What is the InChIKey of methyl 3-[2-[5-(3,4-dimethoxyphenyl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]ethynyl]benzoate?
The InChIKey is UNNVVQAGQKJVTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24N2O4/c1-35-28-15-14-22(18-29(28)36-2)25-17-27-24(13-12-21-8-7-9-23(16-21)31(34)37-3)20-33(30(27)32-19-25)26-10-5-4-6-11-26/h4-11,14-20H,1-3H3.
What are the key properties of methyl 3-[2-[5-(3,4-dimethoxyphenyl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]ethynyl]benzoate?
methyl 3-[2-[5-(3,4-dimethoxyphenyl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]ethynyl]benzoate has a molecular weight of 488.54 g/mol, XLogP of 5.90, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[5-(3,4-dimethoxyphenyl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]ethynyl]benzoate is sourced from PubChem (CID 143240634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).