3-[(E)-2-nitroethenyl]-5-(2-phenylethyl)-1H-indole

C18H16N2O2 — CID 22419952

IUPAC3-[(E)-2-nitroethenyl]-5-(2-phenylethyl)-1H-indole
SMILESO=[N+]([O-])/C=C/c1c[nH]c2ccc(CCc3ccccc3)cc12
InChIInChI=1S/C18H16N2O2/c21-20(22)11-10-16-13-19-18-9-8-15(12-17(16)18)7-6-14-4-2-1-3-5-14/h1-5,8-13,19H,6-7H2/b11-10+
InChIKeyDASOKTQYPIHHLC-ZHACJKMWSA-N
MW292.34 g/mol
LogP4.20
Rot. Bonds5

About 3-[(E)-2-nitroethenyl]-5-(2-phenylethyl)-1H-indole

3-[(E)-2-nitroethenyl]-5-(2-phenylethyl)-1H-indole (PubChem CID 22419952) has the molecular formula C18H16N2O2 and a molecular weight of 292.34 g/mol. Its IUPAC name is 3-[(E)-2-nitroethenyl]-5-(2-phenylethyl)-1H-indole.

Molecular Properties

Compound Name3-[(E)-2-nitroethenyl]-5-(2-phenylethyl)-1H-indole
PubChem CID22419952
Molecular FormulaC18H16N2O2
Molecular Weight292.34 g/mol
Exact Mass292.12
IUPAC Name3-[(E)-2-nitroethenyl]-5-(2-phenylethyl)-1H-indole
SMILESO=[N+]([O-])/C=C/c1c[nH]c2ccc(CCc3ccccc3)cc12
InChIInChI=1S/C18H16N2O2/c21-20(22)11-10-16-13-19-18-9-8-15(12-17(16)18)7-6-14-4-2-1-3-5-14/h1-5,8-13,19H,6-7H2/b11-10+
InChIKeyDASOKTQYPIHHLC-ZHACJKMWSA-N
XLogP4.20
TPSA58.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

5-benzyl-3-[(E)-2-nitroethenyl]-1H-indole
CID 15342556
5-fluoro-3-(2-nitroethenyl)-1H-indole
CID 2774669
3-(2-nitroethenyl)-6-phenylmethoxy-1H-indole
CID 67443454
2-[3-(2-nitroethenyl)-1H-indol-5-yl]-1H-benzimidazole
CID 67595950
6-fluoro-3-[(Z)-2-nitroethenyl]-1H-indole
CID 124637317
2-[5-(2-phenylethyl)-1H-indol-3-yl]ethanamine
CID 22419950
6-methylsulfonyl-3-[(E)-2-nitroethenyl]-1H-indole
CID 67441758
ethyl 3-(2-nitroethenyl)-1H-indole-6-carboxylate
CID 67443464
4-[(E)-2-nitroethenyl]-1H-indole
CID 13100900
1-methyl-4-[(E)-2-nitroethenyl]-2,3-bis(phenylmethoxy)benzene
CID 158230678
5-(fluoromethyl)-1H-indole-3-carbaldehyde
CID 163735426
3-[(E)-3-phenylprop-1-enyl]-1H-indole
CID 89155870

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-nitroethenyl]-5-(2-phenylethyl)-1H-indole?
The IUPAC name of 3-[(E)-2-nitroethenyl]-5-(2-phenylethyl)-1H-indole (CID 22419952) is 3-[(E)-2-nitroethenyl]-5-(2-phenylethyl)-1H-indole.
What is the SMILES notation for 3-[(E)-2-nitroethenyl]-5-(2-phenylethyl)-1H-indole?
The canonical SMILES for 3-[(E)-2-nitroethenyl]-5-(2-phenylethyl)-1H-indole is O=[N+]([O-])/C=C/c1c[nH]c2ccc(CCc3ccccc3)cc12.
What is the InChIKey of 3-[(E)-2-nitroethenyl]-5-(2-phenylethyl)-1H-indole?
The InChIKey is DASOKTQYPIHHLC-ZHACJKMWSA-N. The full InChI is InChI=1S/C18H16N2O2/c21-20(22)11-10-16-13-19-18-9-8-15(12-17(16)18)7-6-14-4-2-1-3-5-14/h1-5,8-13,19H,6-7H2/b11-10+.
What are the key properties of 3-[(E)-2-nitroethenyl]-5-(2-phenylethyl)-1H-indole?
3-[(E)-2-nitroethenyl]-5-(2-phenylethyl)-1H-indole has a molecular weight of 292.34 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-nitroethenyl]-5-(2-phenylethyl)-1H-indole is sourced from PubChem (CID 22419952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).