2-(furan-2-ylmethyl)-3-(2-phenyl-1H-indol-3-yl)-3H-isoindol-1-one

C27H20N2O2 — CID 4021969

IUPAC2-(furan-2-ylmethyl)-3-(2-phenyl-1H-indol-3-yl)-3H-isoindol-1-one
SMILESO=C1c2ccccc2C(c2c(-c3ccccc3)[nH]c3ccccc23)N1Cc1ccco1
InChIInChI=1S/C27H20N2O2/c30-27-21-13-5-4-12-20(21)26(29(27)17-19-11-8-16-31-19)24-22-14-6-7-15-23(22)28-25(24)18-9-2-1-3-10-18/h1-16,26,28H,17H2
InChIKeyVHYXHXYFVGMLNZ-UHFFFAOYSA-N
MW404.47 g/mol
LogP6.17
Rot. Bonds4

About 2-(furan-2-ylmethyl)-3-(2-phenyl-1H-indol-3-yl)-3H-isoindol-1-one

2-(furan-2-ylmethyl)-3-(2-phenyl-1H-indol-3-yl)-3H-isoindol-1-one (PubChem CID 4021969) has the molecular formula C27H20N2O2 and a molecular weight of 404.47 g/mol. Its IUPAC name is 2-(furan-2-ylmethyl)-3-(2-phenyl-1H-indol-3-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(furan-2-ylmethyl)-3-(2-phenyl-1H-indol-3-yl)-3H-isoindol-1-one
PubChem CID4021969
Molecular FormulaC27H20N2O2
Molecular Weight404.47 g/mol
Exact Mass404.15
IUPAC Name2-(furan-2-ylmethyl)-3-(2-phenyl-1H-indol-3-yl)-3H-isoindol-1-one
SMILESO=C1c2ccccc2C(c2c(-c3ccccc3)[nH]c3ccccc23)N1Cc1ccco1
InChIInChI=1S/C27H20N2O2/c30-27-21-13-5-4-12-20(21)26(29(27)17-19-11-8-16-31-19)24-22-14-6-7-15-23(22)28-25(24)18-9-2-1-3-10-18/h1-16,26,28H,17H2
InChIKeyVHYXHXYFVGMLNZ-UHFFFAOYSA-N
XLogP6.17
TPSA49.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.47
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-ylmethyl)-3-(2-phenyl-1H-indol-3-yl)-3H-isoindol-1-one?
The IUPAC name of 2-(furan-2-ylmethyl)-3-(2-phenyl-1H-indol-3-yl)-3H-isoindol-1-one (CID 4021969) is 2-(furan-2-ylmethyl)-3-(2-phenyl-1H-indol-3-yl)-3H-isoindol-1-one.
What is the SMILES notation for 2-(furan-2-ylmethyl)-3-(2-phenyl-1H-indol-3-yl)-3H-isoindol-1-one?
The canonical SMILES for 2-(furan-2-ylmethyl)-3-(2-phenyl-1H-indol-3-yl)-3H-isoindol-1-one is O=C1c2ccccc2C(c2c(-c3ccccc3)[nH]c3ccccc23)N1Cc1ccco1.
What is the InChIKey of 2-(furan-2-ylmethyl)-3-(2-phenyl-1H-indol-3-yl)-3H-isoindol-1-one?
The InChIKey is VHYXHXYFVGMLNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N2O2/c30-27-21-13-5-4-12-20(21)26(29(27)17-19-11-8-16-31-19)24-22-14-6-7-15-23(22)28-25(24)18-9-2-1-3-10-18/h1-16,26,28H,17H2.
What are the key properties of 2-(furan-2-ylmethyl)-3-(2-phenyl-1H-indol-3-yl)-3H-isoindol-1-one?
2-(furan-2-ylmethyl)-3-(2-phenyl-1H-indol-3-yl)-3H-isoindol-1-one has a molecular weight of 404.47 g/mol, XLogP of 6.17, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-2-ylmethyl)-3-(2-phenyl-1H-indol-3-yl)-3H-isoindol-1-one is sourced from PubChem (CID 4021969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).