1-[(3-methylphenyl)methyl]-3-[(E)-2-nitroethenyl]indole

C18H16N2O2 — CID 804738

IUPAC1-[(3-methylphenyl)methyl]-3-[(E)-2-nitroethenyl]indole
SMILESCc1cccc(Cn2cc(/C=C/[N+](=O)[O-])c3ccccc32)c1
InChIInChI=1S/C18H16N2O2/c1-14-5-4-6-15(11-14)12-19-13-16(9-10-20(21)22)17-7-2-3-8-18(17)19/h2-11,13H,12H2,1H3/b10-9+
InChIKeyPBBLFOKPRRGAMS-MDZDMXLPSA-N
MW292.34 g/mol
LogP4.25
Rot. Bonds4

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

1-[(3-methylphenyl)methyl]-3-[(E)-2-nitroethenyl]indole (PubChem CID 804738) has the molecular formula C18H16N2O2 and a molecular weight of 292.34 g/mol. Its IUPAC name is 1-[(3-methylphenyl)methyl]-3-[(E)-2-nitroethenyl]indole.

Molecular Properties

Compound Name1-[(3-methylphenyl)methyl]-3-[(E)-2-nitroethenyl]indole
PubChem CID804738
Molecular FormulaC18H16N2O2
Molecular Weight292.34 g/mol
Exact Mass292.12
IUPAC Name1-[(3-methylphenyl)methyl]-3-[(E)-2-nitroethenyl]indole
SMILESCc1cccc(Cn2cc(/C=C/[N+](=O)[O-])c3ccccc32)c1
InChIInChI=1S/C18H16N2O2/c1-14-5-4-6-15(11-14)12-19-13-16(9-10-20(21)22)17-7-2-3-8-18(17)19/h2-11,13H,12H2,1H3/b10-9+
InChIKeyPBBLFOKPRRGAMS-MDZDMXLPSA-N
XLogP4.25
TPSA48.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 54.25
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-[(3-methylphenyl)methyl]-3-[(E)-2-nitroethenyl]indole?
The IUPAC name of 1-[(3-methylphenyl)methyl]-3-[(E)-2-nitroethenyl]indole (CID 804738) is 1-[(3-methylphenyl)methyl]-3-[(E)-2-nitroethenyl]indole.
What is the SMILES notation for 1-[(3-methylphenyl)methyl]-3-[(E)-2-nitroethenyl]indole?
The canonical SMILES for 1-[(3-methylphenyl)methyl]-3-[(E)-2-nitroethenyl]indole is Cc1cccc(Cn2cc(/C=C/[N+](=O)[O-])c3ccccc32)c1.
What is the InChIKey of 1-[(3-methylphenyl)methyl]-3-[(E)-2-nitroethenyl]indole?
The InChIKey is PBBLFOKPRRGAMS-MDZDMXLPSA-N. The full InChI is InChI=1S/C18H16N2O2/c1-14-5-4-6-15(11-14)12-19-13-16(9-10-20(21)22)17-7-2-3-8-18(17)19/h2-11,13H,12H2,1H3/b10-9+.
What are the key properties of 1-[(3-methylphenyl)methyl]-3-[(E)-2-nitroethenyl]indole?
1-[(3-methylphenyl)methyl]-3-[(E)-2-nitroethenyl]indole has a molecular weight of 292.34 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methylphenyl)methyl]-3-[(E)-2-nitroethenyl]indole is sourced from PubChem (CID 804738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).