1-benzhydryl-3-hydroxy-3-(6-hydroxy-3,3-dimethyl-2H-1-benzofuran-5-yl)indol-2-one

C31H27NO4 — CID 12004274

IUPAC1-benzhydryl-3-hydroxy-3-(6-hydroxy-3,3-dimethyl-2H-1-benzofuran-5-yl)indol-2-one
SMILESCC1(C)COc2cc(O)c(C3(O)C(=O)N(C(c4ccccc4)c4ccccc4)c4ccccc43)cc21
InChIInChI=1S/C31H27NO4/c1-30(2)19-36-27-18-26(33)23(17-24(27)30)31(35)22-15-9-10-16-25(22)32(29(31)34)28(20-11-5-3-6-12-20)21-13-7-4-8-14-21/h3-18,28,33,35H,19H2,1-2H3
InChIKeyOWQQVDXVFXJPST-UHFFFAOYSA-N
MW477.56 g/mol
LogP5.43
Rot. Bonds4

About 1-benzhydryl-3-hydroxy-3-(6-hydroxy-3,3-dimethyl-2H-1-benzofuran-5-yl)indol-2-one

1-benzhydryl-3-hydroxy-3-(6-hydroxy-3,3-dimethyl-2H-1-benzofuran-5-yl)indol-2-one (PubChem CID 12004274) has the molecular formula C31H27NO4 and a molecular weight of 477.56 g/mol. Its IUPAC name is 1-benzhydryl-3-hydroxy-3-(6-hydroxy-3,3-dimethyl-2H-1-benzofuran-5-yl)indol-2-one.

Molecular Properties

Compound Name1-benzhydryl-3-hydroxy-3-(6-hydroxy-3,3-dimethyl-2H-1-benzofuran-5-yl)indol-2-one
PubChem CID12004274
Molecular FormulaC31H27NO4
Molecular Weight477.56 g/mol
Exact Mass477.19
IUPAC Name1-benzhydryl-3-hydroxy-3-(6-hydroxy-3,3-dimethyl-2H-1-benzofuran-5-yl)indol-2-one
SMILESCC1(C)COc2cc(O)c(C3(O)C(=O)N(C(c4ccccc4)c4ccccc4)c4ccccc43)cc21
InChIInChI=1S/C31H27NO4/c1-30(2)19-36-27-18-26(33)23(17-24(27)30)31(35)22-15-9-10-16-25(22)32(29(31)34)28(20-11-5-3-6-12-20)21-13-7-4-8-14-21/h3-18,28,33,35H,19H2,1-2H3
InChIKeyOWQQVDXVFXJPST-UHFFFAOYSA-N
XLogP5.43
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.56
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-3-hydroxy-3-(6-hydroxy-3,3-dimethyl-2H-1-benzofuran-5-yl)indol-2-one?
The IUPAC name of 1-benzhydryl-3-hydroxy-3-(6-hydroxy-3,3-dimethyl-2H-1-benzofuran-5-yl)indol-2-one (CID 12004274) is 1-benzhydryl-3-hydroxy-3-(6-hydroxy-3,3-dimethyl-2H-1-benzofuran-5-yl)indol-2-one.
What is the SMILES notation for 1-benzhydryl-3-hydroxy-3-(6-hydroxy-3,3-dimethyl-2H-1-benzofuran-5-yl)indol-2-one?
The canonical SMILES for 1-benzhydryl-3-hydroxy-3-(6-hydroxy-3,3-dimethyl-2H-1-benzofuran-5-yl)indol-2-one is CC1(C)COc2cc(O)c(C3(O)C(=O)N(C(c4ccccc4)c4ccccc4)c4ccccc43)cc21.
What is the InChIKey of 1-benzhydryl-3-hydroxy-3-(6-hydroxy-3,3-dimethyl-2H-1-benzofuran-5-yl)indol-2-one?
The InChIKey is OWQQVDXVFXJPST-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27NO4/c1-30(2)19-36-27-18-26(33)23(17-24(27)30)31(35)22-15-9-10-16-25(22)32(29(31)34)28(20-11-5-3-6-12-20)21-13-7-4-8-14-21/h3-18,28,33,35H,19H2,1-2H3.
What are the key properties of 1-benzhydryl-3-hydroxy-3-(6-hydroxy-3,3-dimethyl-2H-1-benzofuran-5-yl)indol-2-one?
1-benzhydryl-3-hydroxy-3-(6-hydroxy-3,3-dimethyl-2H-1-benzofuran-5-yl)indol-2-one has a molecular weight of 477.56 g/mol, XLogP of 5.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-3-hydroxy-3-(6-hydroxy-3,3-dimethyl-2H-1-benzofuran-5-yl)indol-2-one is sourced from PubChem (CID 12004274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).