3,3-dimethyl-2-[(E)-2-(4-nitrophenyl)ethenyl]indole

C18H16N2O2 — CID 71656291

IUPAC3,3-dimethyl-2-[(E)-2-(4-nitrophenyl)ethenyl]indole
SMILESCC1(C)C(/C=C/c2ccc([N+](=O)[O-])cc2)=Nc2ccccc21
InChIInChI=1S/C18H16N2O2/c1-18(2)15-5-3-4-6-16(15)19-17(18)12-9-13-7-10-14(11-8-13)20(21)22/h3-12H,1-2H3/b12-9+
InChIKeyDWYUAQGQIPDMSK-FMIVXFBMSA-N
MW292.34 g/mol
LogP4.67
Rot. Bonds3

About 3,3-dimethyl-2-[(E)-2-(4-nitrophenyl)ethenyl]indole

3,3-dimethyl-2-[(E)-2-(4-nitrophenyl)ethenyl]indole (PubChem CID 71656291) has the molecular formula C18H16N2O2 and a molecular weight of 292.34 g/mol. Its IUPAC name is 3,3-dimethyl-2-[(E)-2-(4-nitrophenyl)ethenyl]indole.

Molecular Properties

Compound Name3,3-dimethyl-2-[(E)-2-(4-nitrophenyl)ethenyl]indole
PubChem CID71656291
Molecular FormulaC18H16N2O2
Molecular Weight292.34 g/mol
Exact Mass292.12
IUPAC Name3,3-dimethyl-2-[(E)-2-(4-nitrophenyl)ethenyl]indole
SMILESCC1(C)C(/C=C/c2ccc([N+](=O)[O-])cc2)=Nc2ccccc21
InChIInChI=1S/C18H16N2O2/c1-18(2)15-5-3-4-6-16(15)19-17(18)12-9-13-7-10-14(11-8-13)20(21)22/h3-12H,1-2H3/b12-9+
InChIKeyDWYUAQGQIPDMSK-FMIVXFBMSA-N
XLogP4.67
TPSA55.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 54.67
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 3,3-dimethyl-2-[(E)-2-(4-nitrophenyl)ethenyl]indole?
The IUPAC name of 3,3-dimethyl-2-[(E)-2-(4-nitrophenyl)ethenyl]indole (CID 71656291) is 3,3-dimethyl-2-[(E)-2-(4-nitrophenyl)ethenyl]indole.
What is the SMILES notation for 3,3-dimethyl-2-[(E)-2-(4-nitrophenyl)ethenyl]indole?
The canonical SMILES for 3,3-dimethyl-2-[(E)-2-(4-nitrophenyl)ethenyl]indole is CC1(C)C(/C=C/c2ccc([N+](=O)[O-])cc2)=Nc2ccccc21.
What is the InChIKey of 3,3-dimethyl-2-[(E)-2-(4-nitrophenyl)ethenyl]indole?
The InChIKey is DWYUAQGQIPDMSK-FMIVXFBMSA-N. The full InChI is InChI=1S/C18H16N2O2/c1-18(2)15-5-3-4-6-16(15)19-17(18)12-9-13-7-10-14(11-8-13)20(21)22/h3-12H,1-2H3/b12-9+.
What are the key properties of 3,3-dimethyl-2-[(E)-2-(4-nitrophenyl)ethenyl]indole?
3,3-dimethyl-2-[(E)-2-(4-nitrophenyl)ethenyl]indole has a molecular weight of 292.34 g/mol, XLogP of 4.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-[(E)-2-(4-nitrophenyl)ethenyl]indole is sourced from PubChem (CID 71656291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).