3-[5-chloro-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-3-hydroxy-6-(trifluoromethyl)-1H-indol-2-one

C23H14ClF6NO3 — CID 18412756

IUPAC3-[5-chloro-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-3-hydroxy-6-(trifluoromethyl)-1H-indol-2-one
SMILESO=C1Nc2cc(C(F)(F)F)ccc2C1(O)c1cc(Cl)ccc1OCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H14ClF6NO3/c24-15-6-8-19(34-11-12-1-3-13(4-2-12)22(25,26)27)17(10-15)21(33)16-7-5-14(23(28,29)30)9-18(16)31-20(21)32/h1-10,33H,11H2,(H,31,32)
InChIKeyAISNNTHBFSKEGE-UHFFFAOYSA-N
MW501.81 g/mol
LogP6.14
Rot. Bonds4

About 3-[5-chloro-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-3-hydroxy-6-(trifluoromethyl)-1H-indol-2-one

3-[5-chloro-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-3-hydroxy-6-(trifluoromethyl)-1H-indol-2-one (PubChem CID 18412756) has the molecular formula C23H14ClF6NO3 and a molecular weight of 501.81 g/mol. Its IUPAC name is 3-[5-chloro-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-3-hydroxy-6-(trifluoromethyl)-1H-indol-2-one.

Molecular Properties

Compound Name3-[5-chloro-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-3-hydroxy-6-(trifluoromethyl)-1H-indol-2-one
PubChem CID18412756
Molecular FormulaC23H14ClF6NO3
Molecular Weight501.81 g/mol
Exact Mass501.06
IUPAC Name3-[5-chloro-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-3-hydroxy-6-(trifluoromethyl)-1H-indol-2-one
SMILESO=C1Nc2cc(C(F)(F)F)ccc2C1(O)c1cc(Cl)ccc1OCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H14ClF6NO3/c24-15-6-8-19(34-11-12-1-3-13(4-2-12)22(25,26)27)17(10-15)21(33)16-7-5-14(23(28,29)30)9-18(16)31-20(21)32/h1-10,33H,11H2,(H,31,32)
InChIKeyAISNNTHBFSKEGE-UHFFFAOYSA-N
XLogP6.14
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.81
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-3-hydroxy-6-(trifluoromethyl)-1H-indol-2-one?
The IUPAC name of 3-[5-chloro-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-3-hydroxy-6-(trifluoromethyl)-1H-indol-2-one (CID 18412756) is 3-[5-chloro-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-3-hydroxy-6-(trifluoromethyl)-1H-indol-2-one.
What is the SMILES notation for 3-[5-chloro-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-3-hydroxy-6-(trifluoromethyl)-1H-indol-2-one?
The canonical SMILES for 3-[5-chloro-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-3-hydroxy-6-(trifluoromethyl)-1H-indol-2-one is O=C1Nc2cc(C(F)(F)F)ccc2C1(O)c1cc(Cl)ccc1OCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-[5-chloro-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-3-hydroxy-6-(trifluoromethyl)-1H-indol-2-one?
The InChIKey is AISNNTHBFSKEGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14ClF6NO3/c24-15-6-8-19(34-11-12-1-3-13(4-2-12)22(25,26)27)17(10-15)21(33)16-7-5-14(23(28,29)30)9-18(16)31-20(21)32/h1-10,33H,11H2,(H,31,32).
What are the key properties of 3-[5-chloro-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-3-hydroxy-6-(trifluoromethyl)-1H-indol-2-one?
3-[5-chloro-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-3-hydroxy-6-(trifluoromethyl)-1H-indol-2-one has a molecular weight of 501.81 g/mol, XLogP of 6.14, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-3-hydroxy-6-(trifluoromethyl)-1H-indol-2-one is sourced from PubChem (CID 18412756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).