4-nitro-1-[(E)-3-phenylprop-2-enyl]indole

C17H14N2O2 — CID 115635429

IUPAC4-nitro-1-[(E)-3-phenylprop-2-enyl]indole
SMILESO=[N+]([O-])c1cccc2c1ccn2C/C=C/c1ccccc1
InChIInChI=1S/C17H14N2O2/c20-19(21)17-10-4-9-16-15(17)11-13-18(16)12-5-8-14-6-2-1-3-7-14/h1-11,13H,12H2/b8-5+
InChIKeyMNACVBDKINDVSM-VMPITWQZSA-N
MW278.31 g/mol
LogP4.26
Rot. Bonds4

About 4-nitro-1-[(E)-3-phenylprop-2-enyl]indole

4-nitro-1-[(E)-3-phenylprop-2-enyl]indole (PubChem CID 115635429) has the molecular formula C17H14N2O2 and a molecular weight of 278.31 g/mol. Its IUPAC name is 4-nitro-1-[(E)-3-phenylprop-2-enyl]indole.

Molecular Properties

Compound Name4-nitro-1-[(E)-3-phenylprop-2-enyl]indole
PubChem CID115635429
Molecular FormulaC17H14N2O2
Molecular Weight278.31 g/mol
Exact Mass278.11
IUPAC Name4-nitro-1-[(E)-3-phenylprop-2-enyl]indole
SMILESO=[N+]([O-])c1cccc2c1ccn2C/C=C/c1ccccc1
InChIInChI=1S/C17H14N2O2/c20-19(21)17-10-4-9-16-15(17)11-13-18(16)12-5-8-14-6-2-1-3-7-14/h1-11,13H,12H2/b8-5+
InChIKeyMNACVBDKINDVSM-VMPITWQZSA-N
XLogP4.26
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 ≤ 54.26
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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Related Compounds

4-nitro-1-(2-phenoxyethyl)indole
CID 115635424
4-nitro-1-(2-phenylsulfanylethyl)indole
CID 116623422
4-nitro-1-(phenylmethoxymethyl)indole
CID 102940734
1-[(2,6-dimethylphenyl)methyl]-4-nitroindole
CID 115651038
2-amino-3-(4-nitroindol-1-yl)propanoic acid
CID 65442436
1-(4-methylpentyl)-4-nitroindole
CID 116623453
3-methyl-1-(4-nitroindol-1-yl)butan-2-one
CID 79396035
5-nitro-1-[(E)-3-phenylprop-2-enyl]imidazole
CID 10466355
1-[(3-chlorophenyl)methyl]-4-nitroindole
CID 115635423
4-[(4-nitroindol-1-yl)methyl]benzonitrile
CID 115635439
1-[(3,4-difluorophenyl)methyl]-4-nitroindole
CID 115651045
ethane;1-methyl-4-nitroindole
CID 143310904

Frequently Asked Questions

What is the IUPAC name of 4-nitro-1-[(E)-3-phenylprop-2-enyl]indole?
The IUPAC name of 4-nitro-1-[(E)-3-phenylprop-2-enyl]indole (CID 115635429) is 4-nitro-1-[(E)-3-phenylprop-2-enyl]indole.
What is the SMILES notation for 4-nitro-1-[(E)-3-phenylprop-2-enyl]indole?
The canonical SMILES for 4-nitro-1-[(E)-3-phenylprop-2-enyl]indole is O=[N+]([O-])c1cccc2c1ccn2C/C=C/c1ccccc1.
What is the InChIKey of 4-nitro-1-[(E)-3-phenylprop-2-enyl]indole?
The InChIKey is MNACVBDKINDVSM-VMPITWQZSA-N. The full InChI is InChI=1S/C17H14N2O2/c20-19(21)17-10-4-9-16-15(17)11-13-18(16)12-5-8-14-6-2-1-3-7-14/h1-11,13H,12H2/b8-5+.
What are the key properties of 4-nitro-1-[(E)-3-phenylprop-2-enyl]indole?
4-nitro-1-[(E)-3-phenylprop-2-enyl]indole has a molecular weight of 278.31 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-1-[(E)-3-phenylprop-2-enyl]indole is sourced from PubChem (CID 115635429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).