1-benzhydryl-4-fluoro-3-hydroxy-3-(6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)indol-2-one

C29H22FNO5 — CID 67358415

IUPAC1-benzhydryl-4-fluoro-3-hydroxy-3-(6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)indol-2-one
SMILESO=C1N(C(c2ccccc2)c2ccccc2)c2cccc(F)c2C1(O)c1cc2c(cc1O)OCCO2
InChIInChI=1S/C29H22FNO5/c30-21-12-7-13-22-26(21)29(34,20-16-24-25(17-23(20)32)36-15-14-35-24)28(33)31(22)27(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-13,16-17,27,32,34H,14-15H2
InChIKeyVPRGEVWCKJURQC-UHFFFAOYSA-N
MW483.50 g/mol
LogP4.67
Rot. Bonds4

About 1-benzhydryl-4-fluoro-3-hydroxy-3-(6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)indol-2-one

1-benzhydryl-4-fluoro-3-hydroxy-3-(6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)indol-2-one (PubChem CID 67358415) has the molecular formula C29H22FNO5 and a molecular weight of 483.50 g/mol. Its IUPAC name is 1-benzhydryl-4-fluoro-3-hydroxy-3-(6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)indol-2-one.

Molecular Properties

Compound Name1-benzhydryl-4-fluoro-3-hydroxy-3-(6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)indol-2-one
PubChem CID67358415
Molecular FormulaC29H22FNO5
Molecular Weight483.50 g/mol
Exact Mass483.15
IUPAC Name1-benzhydryl-4-fluoro-3-hydroxy-3-(6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)indol-2-one
SMILESO=C1N(C(c2ccccc2)c2ccccc2)c2cccc(F)c2C1(O)c1cc2c(cc1O)OCCO2
InChIInChI=1S/C29H22FNO5/c30-21-12-7-13-22-26(21)29(34,20-16-24-25(17-23(20)32)36-15-14-35-24)28(33)31(22)27(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-13,16-17,27,32,34H,14-15H2
InChIKeyVPRGEVWCKJURQC-UHFFFAOYSA-N
XLogP4.67
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.50
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-4-fluoro-3-hydroxy-3-(6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)indol-2-one?
The IUPAC name of 1-benzhydryl-4-fluoro-3-hydroxy-3-(6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)indol-2-one (CID 67358415) is 1-benzhydryl-4-fluoro-3-hydroxy-3-(6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)indol-2-one.
What is the SMILES notation for 1-benzhydryl-4-fluoro-3-hydroxy-3-(6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)indol-2-one?
The canonical SMILES for 1-benzhydryl-4-fluoro-3-hydroxy-3-(6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)indol-2-one is O=C1N(C(c2ccccc2)c2ccccc2)c2cccc(F)c2C1(O)c1cc2c(cc1O)OCCO2.
What is the InChIKey of 1-benzhydryl-4-fluoro-3-hydroxy-3-(6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)indol-2-one?
The InChIKey is VPRGEVWCKJURQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22FNO5/c30-21-12-7-13-22-26(21)29(34,20-16-24-25(17-23(20)32)36-15-14-35-24)28(33)31(22)27(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-13,16-17,27,32,34H,14-15H2.
What are the key properties of 1-benzhydryl-4-fluoro-3-hydroxy-3-(6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)indol-2-one?
1-benzhydryl-4-fluoro-3-hydroxy-3-(6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)indol-2-one has a molecular weight of 483.50 g/mol, XLogP of 4.67, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-4-fluoro-3-hydroxy-3-(6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)indol-2-one is sourced from PubChem (CID 67358415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).