1-benzyl-3-[(E)-2-nitroethenyl]indole

C17H14N2O2 — CID 826461

IUPAC1-benzyl-3-[(E)-2-nitroethenyl]indole
SMILESO=[N+]([O-])/C=C/c1cn(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C17H14N2O2/c20-19(21)11-10-15-13-18(12-14-6-2-1-3-7-14)17-9-5-4-8-16(15)17/h1-11,13H,12H2/b11-10+
InChIKeyRCSINHHQJFROGR-ZHACJKMWSA-N
MW278.31 g/mol
LogP3.94
Rot. Bonds4

About 1-benzyl-3-[(E)-2-nitroethenyl]indole

1-benzyl-3-[(E)-2-nitroethenyl]indole (PubChem CID 826461) has the molecular formula C17H14N2O2 and a molecular weight of 278.31 g/mol. Its IUPAC name is 1-benzyl-3-[(E)-2-nitroethenyl]indole.

Molecular Properties

Compound Name1-benzyl-3-[(E)-2-nitroethenyl]indole
PubChem CID826461
Molecular FormulaC17H14N2O2
Molecular Weight278.31 g/mol
Exact Mass278.11
IUPAC Name1-benzyl-3-[(E)-2-nitroethenyl]indole
SMILESO=[N+]([O-])/C=C/c1cn(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C17H14N2O2/c20-19(21)11-10-15-13-18(12-14-6-2-1-3-7-14)17-9-5-4-8-16(15)17/h1-11,13H,12H2/b11-10+
InChIKeyRCSINHHQJFROGR-ZHACJKMWSA-N
XLogP3.94
TPSA48.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 53.94
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-3-[(E)-2-nitroethenyl]indole?
The IUPAC name of 1-benzyl-3-[(E)-2-nitroethenyl]indole (CID 826461) is 1-benzyl-3-[(E)-2-nitroethenyl]indole.
What is the SMILES notation for 1-benzyl-3-[(E)-2-nitroethenyl]indole?
The canonical SMILES for 1-benzyl-3-[(E)-2-nitroethenyl]indole is O=[N+]([O-])/C=C/c1cn(Cc2ccccc2)c2ccccc12.
What is the InChIKey of 1-benzyl-3-[(E)-2-nitroethenyl]indole?
The InChIKey is RCSINHHQJFROGR-ZHACJKMWSA-N. The full InChI is InChI=1S/C17H14N2O2/c20-19(21)11-10-15-13-18(12-14-6-2-1-3-7-14)17-9-5-4-8-16(15)17/h1-11,13H,12H2/b11-10+.
What are the key properties of 1-benzyl-3-[(E)-2-nitroethenyl]indole?
1-benzyl-3-[(E)-2-nitroethenyl]indole has a molecular weight of 278.31 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(E)-2-nitroethenyl]indole is sourced from PubChem (CID 826461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).