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

C21H15N3O4 — CID 166634901

IUPACmethyl 3-[3-(3-nitrophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzoate
SMILESCOC(=O)c1cccc(-c2cnc3[nH]cc(-c4cccc([N+](=O)[O-])c4)c3c2)c1
InChIInChI=1S/C21H15N3O4/c1-28-21(25)15-6-2-4-13(8-15)16-10-18-19(12-23-20(18)22-11-16)14-5-3-7-17(9-14)24(26)27/h2-12H,1H3,(H,22,23)
InChIKeyYBZLKRUVAUEQFU-UHFFFAOYSA-N
MW373.37 g/mol
LogP4.59
Rot. Bonds4

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

methyl 3-[3-(3-nitrophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzoate (PubChem CID 166634901) has the molecular formula C21H15N3O4 and a molecular weight of 373.37 g/mol. Its IUPAC name is methyl 3-[3-(3-nitrophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[3-(3-nitrophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzoate
PubChem CID166634901
Molecular FormulaC21H15N3O4
Molecular Weight373.37 g/mol
Exact Mass373.11
IUPAC Namemethyl 3-[3-(3-nitrophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzoate
SMILESCOC(=O)c1cccc(-c2cnc3[nH]cc(-c4cccc([N+](=O)[O-])c4)c3c2)c1
InChIInChI=1S/C21H15N3O4/c1-28-21(25)15-6-2-4-13(8-15)16-10-18-19(12-23-20(18)22-11-16)14-5-3-7-17(9-14)24(26)27/h2-12H,1H3,(H,22,23)
InChIKeyYBZLKRUVAUEQFU-UHFFFAOYSA-N
XLogP4.59
TPSA98.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(3-nitrophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzoate?
The IUPAC name of methyl 3-[3-(3-nitrophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzoate (CID 166634901) is methyl 3-[3-(3-nitrophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzoate.
What is the SMILES notation for methyl 3-[3-(3-nitrophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzoate?
The canonical SMILES for methyl 3-[3-(3-nitrophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzoate is COC(=O)c1cccc(-c2cnc3[nH]cc(-c4cccc([N+](=O)[O-])c4)c3c2)c1.
What is the InChIKey of methyl 3-[3-(3-nitrophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzoate?
The InChIKey is YBZLKRUVAUEQFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O4/c1-28-21(25)15-6-2-4-13(8-15)16-10-18-19(12-23-20(18)22-11-16)14-5-3-7-17(9-14)24(26)27/h2-12H,1H3,(H,22,23).
What are the key properties of methyl 3-[3-(3-nitrophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzoate?
methyl 3-[3-(3-nitrophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzoate has a molecular weight of 373.37 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(3-nitrophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzoate is sourced from PubChem (CID 166634901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).