1-benzhydryl-3-hydroxy-3-[2-hydroxy-4-(trifluoromethoxy)phenyl]indol-2-one

C28H20F3NO4 — CID 12004334

IUPAC1-benzhydryl-3-hydroxy-3-[2-hydroxy-4-(trifluoromethoxy)phenyl]indol-2-one
SMILESO=C1N(C(c2ccccc2)c2ccccc2)c2ccccc2C1(O)c1ccc(OC(F)(F)F)cc1O
InChIInChI=1S/C28H20F3NO4/c29-28(30,31)36-20-15-16-22(24(33)17-20)27(35)21-13-7-8-14-23(21)32(26(27)34)25(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-17,25,33,35H
InChIKeyPKEDXKGYCCEGTL-UHFFFAOYSA-N
MW491.47 g/mol
LogP5.66
Rot. Bonds5

About 1-benzhydryl-3-hydroxy-3-[2-hydroxy-4-(trifluoromethoxy)phenyl]indol-2-one

1-benzhydryl-3-hydroxy-3-[2-hydroxy-4-(trifluoromethoxy)phenyl]indol-2-one (PubChem CID 12004334) has the molecular formula C28H20F3NO4 and a molecular weight of 491.47 g/mol. Its IUPAC name is 1-benzhydryl-3-hydroxy-3-[2-hydroxy-4-(trifluoromethoxy)phenyl]indol-2-one.

Molecular Properties

Compound Name1-benzhydryl-3-hydroxy-3-[2-hydroxy-4-(trifluoromethoxy)phenyl]indol-2-one
PubChem CID12004334
Molecular FormulaC28H20F3NO4
Molecular Weight491.47 g/mol
Exact Mass491.13
IUPAC Name1-benzhydryl-3-hydroxy-3-[2-hydroxy-4-(trifluoromethoxy)phenyl]indol-2-one
SMILESO=C1N(C(c2ccccc2)c2ccccc2)c2ccccc2C1(O)c1ccc(OC(F)(F)F)cc1O
InChIInChI=1S/C28H20F3NO4/c29-28(30,31)36-20-15-16-22(24(33)17-20)27(35)21-13-7-8-14-23(21)32(26(27)34)25(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-17,25,33,35H
InChIKeyPKEDXKGYCCEGTL-UHFFFAOYSA-N
XLogP5.66
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.47
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-benzhydryl-3-(6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(hydroxymethyl)indol-2-one
CID 86699464
(2R)-2-hydroxy-2-[3-(trifluoromethoxy)phenyl]acetic acid
CID 96874577
(3R)-3-fluoro-3-[hydroxy-[4-(trifluoromethoxy)phenyl]methyl]-1-methylindol-2-one
CID 132941467
(2R)-2-[3-(trifluoromethoxy)phenyl]propanoic acid
CID 175718270
3-amino-3-[3-(trifluoromethoxy)phenyl]propanoic acid
CID 53441902
ethane;3-(trifluoromethoxy)phenol
CID 143201974
2-(1-hydroxycyclohexyl)-2-[3-(trifluoromethoxy)phenyl]acetaldehyde
CID 143482723
2-phenoxy-1-[3-(trifluoromethoxy)phenyl]ethanol
CID 62918071
(R)-phenyl-[4-(trifluoromethoxy)phenyl]methanol
CID 95251088
2-piperazin-1-yl-2-[3-(trifluoromethoxy)phenyl]acetic acid
CID 107104754
1-amino-1-[3-(trifluoromethoxy)phenyl]propan-2-one
CID 138110122
2-amino-2-[3-(trifluoromethoxy)phenyl]acetamide
CID 107104709

Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-3-hydroxy-3-[2-hydroxy-4-(trifluoromethoxy)phenyl]indol-2-one?
The IUPAC name of 1-benzhydryl-3-hydroxy-3-[2-hydroxy-4-(trifluoromethoxy)phenyl]indol-2-one (CID 12004334) is 1-benzhydryl-3-hydroxy-3-[2-hydroxy-4-(trifluoromethoxy)phenyl]indol-2-one.
What is the SMILES notation for 1-benzhydryl-3-hydroxy-3-[2-hydroxy-4-(trifluoromethoxy)phenyl]indol-2-one?
The canonical SMILES for 1-benzhydryl-3-hydroxy-3-[2-hydroxy-4-(trifluoromethoxy)phenyl]indol-2-one is O=C1N(C(c2ccccc2)c2ccccc2)c2ccccc2C1(O)c1ccc(OC(F)(F)F)cc1O.
What is the InChIKey of 1-benzhydryl-3-hydroxy-3-[2-hydroxy-4-(trifluoromethoxy)phenyl]indol-2-one?
The InChIKey is PKEDXKGYCCEGTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F3NO4/c29-28(30,31)36-20-15-16-22(24(33)17-20)27(35)21-13-7-8-14-23(21)32(26(27)34)25(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-17,25,33,35H.
What are the key properties of 1-benzhydryl-3-hydroxy-3-[2-hydroxy-4-(trifluoromethoxy)phenyl]indol-2-one?
1-benzhydryl-3-hydroxy-3-[2-hydroxy-4-(trifluoromethoxy)phenyl]indol-2-one has a molecular weight of 491.47 g/mol, XLogP of 5.66, 5 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-[2-hydroxy-4-(trifluoromethoxy)phenyl]indol-2-one is sourced from PubChem (CID 12004334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).