1-benzyl-2-(4-nitrophenyl)-4,5,6,7-tetrahydroindole

C21H20N2O2 — CID 71606116

IUPAC1-benzyl-2-(4-nitrophenyl)-4,5,6,7-tetrahydroindole
SMILESO=[N+]([O-])c1ccc(-c2cc3c(n2Cc2ccccc2)CCCC3)cc1
InChIInChI=1S/C21H20N2O2/c24-23(25)19-12-10-17(11-13-19)21-14-18-8-4-5-9-20(18)22(21)15-16-6-2-1-3-7-16/h1-3,6-7,10-14H,4-5,8-9,15H2
InChIKeyFUKWKGPEWVYYIL-UHFFFAOYSA-N
MW332.40 g/mol
LogP4.99
Rot. Bonds4

About 1-benzyl-2-(4-nitrophenyl)-4,5,6,7-tetrahydroindole

1-benzyl-2-(4-nitrophenyl)-4,5,6,7-tetrahydroindole (PubChem CID 71606116) has the molecular formula C21H20N2O2 and a molecular weight of 332.40 g/mol. Its IUPAC name is 1-benzyl-2-(4-nitrophenyl)-4,5,6,7-tetrahydroindole.

Molecular Properties

Compound Name1-benzyl-2-(4-nitrophenyl)-4,5,6,7-tetrahydroindole
PubChem CID71606116
Molecular FormulaC21H20N2O2
Molecular Weight332.40 g/mol
Exact Mass332.15
IUPAC Name1-benzyl-2-(4-nitrophenyl)-4,5,6,7-tetrahydroindole
SMILESO=[N+]([O-])c1ccc(-c2cc3c(n2Cc2ccccc2)CCCC3)cc1
InChIInChI=1S/C21H20N2O2/c24-23(25)19-12-10-17(11-13-19)21-14-18-8-4-5-9-20(18)22(21)15-16-6-2-1-3-7-16/h1-3,6-7,10-14H,4-5,8-9,15H2
InChIKeyFUKWKGPEWVYYIL-UHFFFAOYSA-N
XLogP4.99
TPSA48.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-2-(4-nitrophenyl)-4,5,6,7-tetrahydroindole?
The IUPAC name of 1-benzyl-2-(4-nitrophenyl)-4,5,6,7-tetrahydroindole (CID 71606116) is 1-benzyl-2-(4-nitrophenyl)-4,5,6,7-tetrahydroindole.
What is the SMILES notation for 1-benzyl-2-(4-nitrophenyl)-4,5,6,7-tetrahydroindole?
The canonical SMILES for 1-benzyl-2-(4-nitrophenyl)-4,5,6,7-tetrahydroindole is O=[N+]([O-])c1ccc(-c2cc3c(n2Cc2ccccc2)CCCC3)cc1.
What is the InChIKey of 1-benzyl-2-(4-nitrophenyl)-4,5,6,7-tetrahydroindole?
The InChIKey is FUKWKGPEWVYYIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O2/c24-23(25)19-12-10-17(11-13-19)21-14-18-8-4-5-9-20(18)22(21)15-16-6-2-1-3-7-16/h1-3,6-7,10-14H,4-5,8-9,15H2.
What are the key properties of 1-benzyl-2-(4-nitrophenyl)-4,5,6,7-tetrahydroindole?
1-benzyl-2-(4-nitrophenyl)-4,5,6,7-tetrahydroindole has a molecular weight of 332.40 g/mol, XLogP of 4.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-(4-nitrophenyl)-4,5,6,7-tetrahydroindole is sourced from PubChem (CID 71606116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).