1-benzyl-3-(4-nitrophenyl)-4,5,6,7-tetrahydropyrrolo[3,2-c]pyridine

C20H19N3O2 — CID 11221282

IUPAC1-benzyl-3-(4-nitrophenyl)-4,5,6,7-tetrahydropyrrolo[3,2-c]pyridine
SMILESO=[N+]([O-])c1ccc(-c2cn(Cc3ccccc3)c3c2CNCC3)cc1
InChIInChI=1S/C20H19N3O2/c24-23(25)17-8-6-16(7-9-17)19-14-22(13-15-4-2-1-3-5-15)20-10-11-21-12-18(19)20/h1-9,14,21H,10-13H2
InChIKeyRRNFUERFLAQKGW-UHFFFAOYSA-N
MW333.39 g/mol
LogP3.76
Rot. Bonds4

About 1-benzyl-3-(4-nitrophenyl)-4,5,6,7-tetrahydropyrrolo[3,2-c]pyridine

1-benzyl-3-(4-nitrophenyl)-4,5,6,7-tetrahydropyrrolo[3,2-c]pyridine (PubChem CID 11221282) has the molecular formula C20H19N3O2 and a molecular weight of 333.39 g/mol. Its IUPAC name is 1-benzyl-3-(4-nitrophenyl)-4,5,6,7-tetrahydropyrrolo[3,2-c]pyridine.

Molecular Properties

Compound Name1-benzyl-3-(4-nitrophenyl)-4,5,6,7-tetrahydropyrrolo[3,2-c]pyridine
PubChem CID11221282
Molecular FormulaC20H19N3O2
Molecular Weight333.39 g/mol
Exact Mass333.15
IUPAC Name1-benzyl-3-(4-nitrophenyl)-4,5,6,7-tetrahydropyrrolo[3,2-c]pyridine
SMILESO=[N+]([O-])c1ccc(-c2cn(Cc3ccccc3)c3c2CNCC3)cc1
InChIInChI=1S/C20H19N3O2/c24-23(25)17-8-6-16(7-9-17)19-14-22(13-15-4-2-1-3-5-15)20-10-11-21-12-18(19)20/h1-9,14,21H,10-13H2
InChIKeyRRNFUERFLAQKGW-UHFFFAOYSA-N
XLogP3.76
TPSA60.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 53.76
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 1-benzyl-3-(4-nitrophenyl)-4,5,6,7-tetrahydropyrrolo[3,2-c]pyridine?
The IUPAC name of 1-benzyl-3-(4-nitrophenyl)-4,5,6,7-tetrahydropyrrolo[3,2-c]pyridine (CID 11221282) is 1-benzyl-3-(4-nitrophenyl)-4,5,6,7-tetrahydropyrrolo[3,2-c]pyridine.
What is the SMILES notation for 1-benzyl-3-(4-nitrophenyl)-4,5,6,7-tetrahydropyrrolo[3,2-c]pyridine?
The canonical SMILES for 1-benzyl-3-(4-nitrophenyl)-4,5,6,7-tetrahydropyrrolo[3,2-c]pyridine is O=[N+]([O-])c1ccc(-c2cn(Cc3ccccc3)c3c2CNCC3)cc1.
What is the InChIKey of 1-benzyl-3-(4-nitrophenyl)-4,5,6,7-tetrahydropyrrolo[3,2-c]pyridine?
The InChIKey is RRNFUERFLAQKGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O2/c24-23(25)17-8-6-16(7-9-17)19-14-22(13-15-4-2-1-3-5-15)20-10-11-21-12-18(19)20/h1-9,14,21H,10-13H2.
What are the key properties of 1-benzyl-3-(4-nitrophenyl)-4,5,6,7-tetrahydropyrrolo[3,2-c]pyridine?
1-benzyl-3-(4-nitrophenyl)-4,5,6,7-tetrahydropyrrolo[3,2-c]pyridine has a molecular weight of 333.39 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(4-nitrophenyl)-4,5,6,7-tetrahydropyrrolo[3,2-c]pyridine is sourced from PubChem (CID 11221282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).