2-(furan-2-yl)-1-[(4-methoxyphenyl)methyl]-2-(2-nitrophenyl)indol-3-one

C26H20N2O5 — CID 101498458

IUPAC2-(furan-2-yl)-1-[(4-methoxyphenyl)methyl]-2-(2-nitrophenyl)indol-3-one
SMILESCOc1ccc(CN2c3ccccc3C(=O)C2(c2ccco2)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C26H20N2O5/c1-32-19-14-12-18(13-15-19)17-27-22-9-4-2-7-20(22)25(29)26(27,24-11-6-16-33-24)21-8-3-5-10-23(21)28(30)31/h2-16H,17H2,1H3
InChIKeyXGQWNRXUWYJSPD-UHFFFAOYSA-N
MW440.46 g/mol
LogP5.34
Rot. Bonds6

About 2-(furan-2-yl)-1-[(4-methoxyphenyl)methyl]-2-(2-nitrophenyl)indol-3-one

2-(furan-2-yl)-1-[(4-methoxyphenyl)methyl]-2-(2-nitrophenyl)indol-3-one (PubChem CID 101498458) has the molecular formula C26H20N2O5 and a molecular weight of 440.46 g/mol. Its IUPAC name is 2-(furan-2-yl)-1-[(4-methoxyphenyl)methyl]-2-(2-nitrophenyl)indol-3-one.

Molecular Properties

Compound Name2-(furan-2-yl)-1-[(4-methoxyphenyl)methyl]-2-(2-nitrophenyl)indol-3-one
PubChem CID101498458
Molecular FormulaC26H20N2O5
Molecular Weight440.46 g/mol
Exact Mass440.14
IUPAC Name2-(furan-2-yl)-1-[(4-methoxyphenyl)methyl]-2-(2-nitrophenyl)indol-3-one
SMILESCOc1ccc(CN2c3ccccc3C(=O)C2(c2ccco2)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C26H20N2O5/c1-32-19-14-12-18(13-15-19)17-27-22-9-4-2-7-20(22)25(29)26(27,24-11-6-16-33-24)21-8-3-5-10-23(21)28(30)31/h2-16H,17H2,1H3
InChIKeyXGQWNRXUWYJSPD-UHFFFAOYSA-N
XLogP5.34
TPSA85.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.46
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2-(furan-2-yl)-1-[(4-methoxyphenyl)methyl]-2-(2-nitrophenyl)indol-3-one?
The IUPAC name of 2-(furan-2-yl)-1-[(4-methoxyphenyl)methyl]-2-(2-nitrophenyl)indol-3-one (CID 101498458) is 2-(furan-2-yl)-1-[(4-methoxyphenyl)methyl]-2-(2-nitrophenyl)indol-3-one.
What is the SMILES notation for 2-(furan-2-yl)-1-[(4-methoxyphenyl)methyl]-2-(2-nitrophenyl)indol-3-one?
The canonical SMILES for 2-(furan-2-yl)-1-[(4-methoxyphenyl)methyl]-2-(2-nitrophenyl)indol-3-one is COc1ccc(CN2c3ccccc3C(=O)C2(c2ccco2)c2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of 2-(furan-2-yl)-1-[(4-methoxyphenyl)methyl]-2-(2-nitrophenyl)indol-3-one?
The InChIKey is XGQWNRXUWYJSPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2O5/c1-32-19-14-12-18(13-15-19)17-27-22-9-4-2-7-20(22)25(29)26(27,24-11-6-16-33-24)21-8-3-5-10-23(21)28(30)31/h2-16H,17H2,1H3.
What are the key properties of 2-(furan-2-yl)-1-[(4-methoxyphenyl)methyl]-2-(2-nitrophenyl)indol-3-one?
2-(furan-2-yl)-1-[(4-methoxyphenyl)methyl]-2-(2-nitrophenyl)indol-3-one has a molecular weight of 440.46 g/mol, XLogP of 5.34, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-2-yl)-1-[(4-methoxyphenyl)methyl]-2-(2-nitrophenyl)indol-3-one is sourced from PubChem (CID 101498458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).