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

C20H16N4O2 — CID 59506791

IUPAC3-[1-(3-nitrophenyl)ethyl]-5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine
SMILESCC(c1cccc([N+](=O)[O-])c1)c1c[nH]c2ncc(-c3cccnc3)cc12
InChIInChI=1S/C20H16N4O2/c1-13(14-4-2-6-17(8-14)24(25)26)19-12-23-20-18(19)9-16(11-22-20)15-5-3-7-21-10-15/h2-13H,1H3,(H,22,23)
InChIKeyBOUGMJZRBDNOOR-UHFFFAOYSA-N
MW344.37 g/mol
LogP4.68
Rot. Bonds4

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

3-[1-(3-nitrophenyl)ethyl]-5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine (PubChem CID 59506791) has the molecular formula C20H16N4O2 and a molecular weight of 344.37 g/mol. Its IUPAC name is 3-[1-(3-nitrophenyl)ethyl]-5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-[1-(3-nitrophenyl)ethyl]-5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine
PubChem CID59506791
Molecular FormulaC20H16N4O2
Molecular Weight344.37 g/mol
Exact Mass344.13
IUPAC Name3-[1-(3-nitrophenyl)ethyl]-5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine
SMILESCC(c1cccc([N+](=O)[O-])c1)c1c[nH]c2ncc(-c3cccnc3)cc12
InChIInChI=1S/C20H16N4O2/c1-13(14-4-2-6-17(8-14)24(25)26)19-12-23-20-18(19)9-16(11-22-20)15-5-3-7-21-10-15/h2-13H,1H3,(H,22,23)
InChIKeyBOUGMJZRBDNOOR-UHFFFAOYSA-N
XLogP4.68
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-[1-(3-nitrophenyl)ethyl]-5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-[1-(3-nitrophenyl)ethyl]-5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine (CID 59506791) is 3-[1-(3-nitrophenyl)ethyl]-5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-[1-(3-nitrophenyl)ethyl]-5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-[1-(3-nitrophenyl)ethyl]-5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine is CC(c1cccc([N+](=O)[O-])c1)c1c[nH]c2ncc(-c3cccnc3)cc12.
What is the InChIKey of 3-[1-(3-nitrophenyl)ethyl]-5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is BOUGMJZRBDNOOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O2/c1-13(14-4-2-6-17(8-14)24(25)26)19-12-23-20-18(19)9-16(11-22-20)15-5-3-7-21-10-15/h2-13H,1H3,(H,22,23).
What are the key properties of 3-[1-(3-nitrophenyl)ethyl]-5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine?
3-[1-(3-nitrophenyl)ethyl]-5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 344.37 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-nitrophenyl)ethyl]-5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 59506791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).