1-benzyl-5-[(E)-2-nitroethenyl]indole

C17H14N2O2 — CID 674819

IUPAC1-benzyl-5-[(E)-2-nitroethenyl]indole
SMILESO=[N+]([O-])/C=C/c1ccc2c(ccn2Cc2ccccc2)c1
InChIInChI=1S/C17H14N2O2/c20-19(21)11-8-14-6-7-17-16(12-14)9-10-18(17)13-15-4-2-1-3-5-15/h1-12H,13H2/b11-8+
InChIKeyPWAJOQMAZBVOOC-DHZHZOJOSA-N
MW278.31 g/mol
LogP3.94
Rot. Bonds4

About 1-benzyl-5-[(E)-2-nitroethenyl]indole

1-benzyl-5-[(E)-2-nitroethenyl]indole (PubChem CID 674819) has the molecular formula C17H14N2O2 and a molecular weight of 278.31 g/mol. Its IUPAC name is 1-benzyl-5-[(E)-2-nitroethenyl]indole.

Molecular Properties

Compound Name1-benzyl-5-[(E)-2-nitroethenyl]indole
PubChem CID674819
Molecular FormulaC17H14N2O2
Molecular Weight278.31 g/mol
Exact Mass278.11
IUPAC Name1-benzyl-5-[(E)-2-nitroethenyl]indole
SMILESO=[N+]([O-])/C=C/c1ccc2c(ccn2Cc2ccccc2)c1
InChIInChI=1S/C17H14N2O2/c20-19(21)11-8-14-6-7-17-16(12-14)9-10-18(17)13-15-4-2-1-3-5-15/h1-12H,13H2/b11-8+
InChIKeyPWAJOQMAZBVOOC-DHZHZOJOSA-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-5-[(E)-2-nitroethenyl]indole?
The IUPAC name of 1-benzyl-5-[(E)-2-nitroethenyl]indole (CID 674819) is 1-benzyl-5-[(E)-2-nitroethenyl]indole.
What is the SMILES notation for 1-benzyl-5-[(E)-2-nitroethenyl]indole?
The canonical SMILES for 1-benzyl-5-[(E)-2-nitroethenyl]indole is O=[N+]([O-])/C=C/c1ccc2c(ccn2Cc2ccccc2)c1.
What is the InChIKey of 1-benzyl-5-[(E)-2-nitroethenyl]indole?
The InChIKey is PWAJOQMAZBVOOC-DHZHZOJOSA-N. The full InChI is InChI=1S/C17H14N2O2/c20-19(21)11-8-14-6-7-17-16(12-14)9-10-18(17)13-15-4-2-1-3-5-15/h1-12H,13H2/b11-8+.
What are the key properties of 1-benzyl-5-[(E)-2-nitroethenyl]indole?
1-benzyl-5-[(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-5-[(E)-2-nitroethenyl]indole is sourced from PubChem (CID 674819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).