2-(1-benzofuran-2-yl)-3-(2-nitro-1-phenylethyl)-1H-indole

C24H18N2O3 — CID 166633424

IUPAC2-(1-benzofuran-2-yl)-3-(2-nitro-1-phenylethyl)-1H-indole
SMILESO=[N+]([O-])CC(c1ccccc1)c1c(-c2cc3ccccc3o2)[nH]c2ccccc12
InChIInChI=1S/C24H18N2O3/c27-26(28)15-19(16-8-2-1-3-9-16)23-18-11-5-6-12-20(18)25-24(23)22-14-17-10-4-7-13-21(17)29-22/h1-14,19,25H,15H2
InChIKeyWHMIQMRRLMQFOM-UHFFFAOYSA-N
MW382.42 g/mol
LogP5.99
Rot. Bonds5

About 2-(1-benzofuran-2-yl)-3-(2-nitro-1-phenylethyl)-1H-indole

2-(1-benzofuran-2-yl)-3-(2-nitro-1-phenylethyl)-1H-indole (PubChem CID 166633424) has the molecular formula C24H18N2O3 and a molecular weight of 382.42 g/mol. Its IUPAC name is 2-(1-benzofuran-2-yl)-3-(2-nitro-1-phenylethyl)-1H-indole.

Molecular Properties

Compound Name2-(1-benzofuran-2-yl)-3-(2-nitro-1-phenylethyl)-1H-indole
PubChem CID166633424
Molecular FormulaC24H18N2O3
Molecular Weight382.42 g/mol
Exact Mass382.13
IUPAC Name2-(1-benzofuran-2-yl)-3-(2-nitro-1-phenylethyl)-1H-indole
SMILESO=[N+]([O-])CC(c1ccccc1)c1c(-c2cc3ccccc3o2)[nH]c2ccccc12
InChIInChI=1S/C24H18N2O3/c27-26(28)15-19(16-8-2-1-3-9-16)23-18-11-5-6-12-20(18)25-24(23)22-14-17-10-4-7-13-21(17)29-22/h1-14,19,25H,15H2
InChIKeyWHMIQMRRLMQFOM-UHFFFAOYSA-N
XLogP5.99
TPSA72.07 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.42
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'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 2-(1-benzofuran-2-yl)-3-(2-nitro-1-phenylethyl)-1H-indole?
The IUPAC name of 2-(1-benzofuran-2-yl)-3-(2-nitro-1-phenylethyl)-1H-indole (CID 166633424) is 2-(1-benzofuran-2-yl)-3-(2-nitro-1-phenylethyl)-1H-indole.
What is the SMILES notation for 2-(1-benzofuran-2-yl)-3-(2-nitro-1-phenylethyl)-1H-indole?
The canonical SMILES for 2-(1-benzofuran-2-yl)-3-(2-nitro-1-phenylethyl)-1H-indole is O=[N+]([O-])CC(c1ccccc1)c1c(-c2cc3ccccc3o2)[nH]c2ccccc12.
What is the InChIKey of 2-(1-benzofuran-2-yl)-3-(2-nitro-1-phenylethyl)-1H-indole?
The InChIKey is WHMIQMRRLMQFOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2O3/c27-26(28)15-19(16-8-2-1-3-9-16)23-18-11-5-6-12-20(18)25-24(23)22-14-17-10-4-7-13-21(17)29-22/h1-14,19,25H,15H2.
What are the key properties of 2-(1-benzofuran-2-yl)-3-(2-nitro-1-phenylethyl)-1H-indole?
2-(1-benzofuran-2-yl)-3-(2-nitro-1-phenylethyl)-1H-indole has a molecular weight of 382.42 g/mol, XLogP of 5.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzofuran-2-yl)-3-(2-nitro-1-phenylethyl)-1H-indole is sourced from PubChem (CID 166633424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).