1-(1-benzylindol-2-yl)-1-(4-nitrophenyl)ethanol

C23H20N2O3 — CID 122373509

IUPAC1-(1-benzylindol-2-yl)-1-(4-nitrophenyl)ethanol
SMILESCC(O)(c1ccc([N+](=O)[O-])cc1)c1cc2ccccc2n1Cc1ccccc1
InChIInChI=1S/C23H20N2O3/c1-23(26,19-11-13-20(14-12-19)25(27)28)22-15-18-9-5-6-10-21(18)24(22)16-17-7-3-2-4-8-17/h2-15,26H,16H2,1H3
InChIKeyLBXNXEJVRZYDRS-UHFFFAOYSA-N
MW372.42 g/mol
LogP4.85
Rot. Bonds5

About 1-(1-benzylindol-2-yl)-1-(4-nitrophenyl)ethanol

1-(1-benzylindol-2-yl)-1-(4-nitrophenyl)ethanol (PubChem CID 122373509) has the molecular formula C23H20N2O3 and a molecular weight of 372.42 g/mol. Its IUPAC name is 1-(1-benzylindol-2-yl)-1-(4-nitrophenyl)ethanol.

Molecular Properties

Compound Name1-(1-benzylindol-2-yl)-1-(4-nitrophenyl)ethanol
PubChem CID122373509
Molecular FormulaC23H20N2O3
Molecular Weight372.42 g/mol
Exact Mass372.15
IUPAC Name1-(1-benzylindol-2-yl)-1-(4-nitrophenyl)ethanol
SMILESCC(O)(c1ccc([N+](=O)[O-])cc1)c1cc2ccccc2n1Cc1ccccc1
InChIInChI=1S/C23H20N2O3/c1-23(26,19-11-13-20(14-12-19)25(27)28)22-15-18-9-5-6-10-21(18)24(22)16-17-7-3-2-4-8-17/h2-15,26H,16H2,1H3
InChIKeyLBXNXEJVRZYDRS-UHFFFAOYSA-N
XLogP4.85
TPSA68.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 54.85
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-(1-benzylindol-2-yl)-1-(4-nitrophenyl)ethanol?
The IUPAC name of 1-(1-benzylindol-2-yl)-1-(4-nitrophenyl)ethanol (CID 122373509) is 1-(1-benzylindol-2-yl)-1-(4-nitrophenyl)ethanol.
What is the SMILES notation for 1-(1-benzylindol-2-yl)-1-(4-nitrophenyl)ethanol?
The canonical SMILES for 1-(1-benzylindol-2-yl)-1-(4-nitrophenyl)ethanol is CC(O)(c1ccc([N+](=O)[O-])cc1)c1cc2ccccc2n1Cc1ccccc1.
What is the InChIKey of 1-(1-benzylindol-2-yl)-1-(4-nitrophenyl)ethanol?
The InChIKey is LBXNXEJVRZYDRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O3/c1-23(26,19-11-13-20(14-12-19)25(27)28)22-15-18-9-5-6-10-21(18)24(22)16-17-7-3-2-4-8-17/h2-15,26H,16H2,1H3.
What are the key properties of 1-(1-benzylindol-2-yl)-1-(4-nitrophenyl)ethanol?
1-(1-benzylindol-2-yl)-1-(4-nitrophenyl)ethanol has a molecular weight of 372.42 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylindol-2-yl)-1-(4-nitrophenyl)ethanol is sourced from PubChem (CID 122373509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).