1-[(4-methoxyphenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]indole-2,3-dione

C23H16F3NO4 — CID 141372283

IUPAC1-[(4-methoxyphenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]indole-2,3-dione
SMILESCOc1ccc(CN2C(=O)C(=O)c3cc(-c4ccc(OC(F)(F)F)cc4)ccc32)cc1
InChIInChI=1S/C23H16F3NO4/c1-30-17-7-2-14(3-8-17)13-27-20-11-6-16(12-19(20)21(28)22(27)29)15-4-9-18(10-5-15)31-23(24,25)26/h2-12H,13H2,1H3
InChIKeyYRBIKCXVGGTAKX-UHFFFAOYSA-N
MW427.38 g/mol
LogP4.99
Rot. Bonds5

About 1-[(4-methoxyphenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]indole-2,3-dione

1-[(4-methoxyphenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]indole-2,3-dione (PubChem CID 141372283) has the molecular formula C23H16F3NO4 and a molecular weight of 427.38 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]indole-2,3-dione.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]indole-2,3-dione
PubChem CID141372283
Molecular FormulaC23H16F3NO4
Molecular Weight427.38 g/mol
Exact Mass427.10
IUPAC Name1-[(4-methoxyphenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]indole-2,3-dione
SMILESCOc1ccc(CN2C(=O)C(=O)c3cc(-c4ccc(OC(F)(F)F)cc4)ccc32)cc1
InChIInChI=1S/C23H16F3NO4/c1-30-17-7-2-14(3-8-17)13-27-20-11-6-16(12-19(20)21(28)22(27)29)15-4-9-18(10-5-15)31-23(24,25)26/h2-12H,13H2,1H3
InChIKeyYRBIKCXVGGTAKX-UHFFFAOYSA-N
XLogP4.99
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.38
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]indole-2,3-dione?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]indole-2,3-dione (CID 141372283) is 1-[(4-methoxyphenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]indole-2,3-dione.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]indole-2,3-dione?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]indole-2,3-dione is COc1ccc(CN2C(=O)C(=O)c3cc(-c4ccc(OC(F)(F)F)cc4)ccc32)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]indole-2,3-dione?
The InChIKey is YRBIKCXVGGTAKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3NO4/c1-30-17-7-2-14(3-8-17)13-27-20-11-6-16(12-19(20)21(28)22(27)29)15-4-9-18(10-5-15)31-23(24,25)26/h2-12H,13H2,1H3.
What are the key properties of 1-[(4-methoxyphenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]indole-2,3-dione?
1-[(4-methoxyphenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]indole-2,3-dione has a molecular weight of 427.38 g/mol, XLogP of 4.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]indole-2,3-dione is sourced from PubChem (CID 141372283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).