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

C17H14N2O2 — CID 15342556

IUPAC5-benzyl-3-[(E)-2-nitroethenyl]-1H-indole
SMILESO=[N+]([O-])/C=C/c1c[nH]c2ccc(Cc3ccccc3)cc12
InChIInChI=1S/C17H14N2O2/c20-19(21)9-8-15-12-18-17-7-6-14(11-16(15)17)10-13-4-2-1-3-5-13/h1-9,11-12,18H,10H2/b9-8+
InChIKeyXOUNZWSKTMNILG-CMDGGOBGSA-N
MW278.31 g/mol
LogP4.01
Rot. Bonds4

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

5-benzyl-3-[(E)-2-nitroethenyl]-1H-indole (PubChem CID 15342556) has the molecular formula C17H14N2O2 and a molecular weight of 278.31 g/mol. Its IUPAC name is 5-benzyl-3-[(E)-2-nitroethenyl]-1H-indole.

Molecular Properties

Compound Name5-benzyl-3-[(E)-2-nitroethenyl]-1H-indole
PubChem CID15342556
Molecular FormulaC17H14N2O2
Molecular Weight278.31 g/mol
Exact Mass278.11
IUPAC Name5-benzyl-3-[(E)-2-nitroethenyl]-1H-indole
SMILESO=[N+]([O-])/C=C/c1c[nH]c2ccc(Cc3ccccc3)cc12
InChIInChI=1S/C17H14N2O2/c20-19(21)9-8-15-12-18-17-7-6-14(11-16(15)17)10-13-4-2-1-3-5-13/h1-9,11-12,18H,10H2/b9-8+
InChIKeyXOUNZWSKTMNILG-CMDGGOBGSA-N
XLogP4.01
TPSA58.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 54.01
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

3-[(E)-2-nitroethenyl]-5-(2-phenylethyl)-1H-indole
CID 22419952
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
6-methylsulfonyl-3-[(E)-2-nitroethenyl]-1H-indole
CID 67441758
ethyl 3-(2-nitroethenyl)-1H-indole-6-carboxylate
CID 67443464
5-(fluoromethyl)-1H-indole-3-carbaldehyde
CID 163735426
4-[(E)-2-nitroethenyl]-1H-indole
CID 13100900
1-bromo-2-[(E)-2-nitroethenyl]naphthalene
CID 135381885
5-(3-nitrophenyl)-1H-indole-3-carbaldehyde
CID 23005016
3-[(E)-3-phenylprop-1-enyl]-1H-indole
CID 89155870

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-3-[(E)-2-nitroethenyl]-1H-indole?
The IUPAC name of 5-benzyl-3-[(E)-2-nitroethenyl]-1H-indole (CID 15342556) is 5-benzyl-3-[(E)-2-nitroethenyl]-1H-indole.
What is the SMILES notation for 5-benzyl-3-[(E)-2-nitroethenyl]-1H-indole?
The canonical SMILES for 5-benzyl-3-[(E)-2-nitroethenyl]-1H-indole is O=[N+]([O-])/C=C/c1c[nH]c2ccc(Cc3ccccc3)cc12.
What is the InChIKey of 5-benzyl-3-[(E)-2-nitroethenyl]-1H-indole?
The InChIKey is XOUNZWSKTMNILG-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H14N2O2/c20-19(21)9-8-15-12-18-17-7-6-14(11-16(15)17)10-13-4-2-1-3-5-13/h1-9,11-12,18H,10H2/b9-8+.
What are the key properties of 5-benzyl-3-[(E)-2-nitroethenyl]-1H-indole?
5-benzyl-3-[(E)-2-nitroethenyl]-1H-indole has a molecular weight of 278.31 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-3-[(E)-2-nitroethenyl]-1H-indole is sourced from PubChem (CID 15342556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).