[4-(trifluoromethyl)phenyl] 2-(4-methoxyphenoxy)carbonyloxy-3-methylindole-1-carboxylate

C25H18F3NO6 — CID 177481572

IUPAC[4-(trifluoromethyl)phenyl] 2-(4-methoxyphenoxy)carbonyloxy-3-methylindole-1-carboxylate
SMILESCOc1ccc(OC(=O)Oc2c(C)c3ccccc3n2C(=O)Oc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C25H18F3NO6/c1-15-20-5-3-4-6-21(20)29(23(30)33-18-9-7-16(8-10-18)25(26,27)28)22(15)35-24(31)34-19-13-11-17(32-2)12-14-19/h3-14H,1-2H3
InChIKeyAYFCUJTVHFIEFM-UHFFFAOYSA-N
MW485.41 g/mol
LogP6.60
Rot. Bonds4

About [4-(trifluoromethyl)phenyl] 2-(4-methoxyphenoxy)carbonyloxy-3-methylindole-1-carboxylate

[4-(trifluoromethyl)phenyl] 2-(4-methoxyphenoxy)carbonyloxy-3-methylindole-1-carboxylate (PubChem CID 177481572) has the molecular formula C25H18F3NO6 and a molecular weight of 485.41 g/mol. Its IUPAC name is [4-(trifluoromethyl)phenyl] 2-(4-methoxyphenoxy)carbonyloxy-3-methylindole-1-carboxylate.

Molecular Properties

Compound Name[4-(trifluoromethyl)phenyl] 2-(4-methoxyphenoxy)carbonyloxy-3-methylindole-1-carboxylate
PubChem CID177481572
Molecular FormulaC25H18F3NO6
Molecular Weight485.41 g/mol
Exact Mass485.11
IUPAC Name[4-(trifluoromethyl)phenyl] 2-(4-methoxyphenoxy)carbonyloxy-3-methylindole-1-carboxylate
SMILESCOc1ccc(OC(=O)Oc2c(C)c3ccccc3n2C(=O)Oc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C25H18F3NO6/c1-15-20-5-3-4-6-21(20)29(23(30)33-18-9-7-16(8-10-18)25(26,27)28)22(15)35-24(31)34-19-13-11-17(32-2)12-14-19/h3-14H,1-2H3
InChIKeyAYFCUJTVHFIEFM-UHFFFAOYSA-N
XLogP6.60
TPSA75.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.41
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethyl)phenyl] 2-(4-methoxyphenoxy)carbonyloxy-3-methylindole-1-carboxylate?
The IUPAC name of [4-(trifluoromethyl)phenyl] 2-(4-methoxyphenoxy)carbonyloxy-3-methylindole-1-carboxylate (CID 177481572) is [4-(trifluoromethyl)phenyl] 2-(4-methoxyphenoxy)carbonyloxy-3-methylindole-1-carboxylate.
What is the SMILES notation for [4-(trifluoromethyl)phenyl] 2-(4-methoxyphenoxy)carbonyloxy-3-methylindole-1-carboxylate?
The canonical SMILES for [4-(trifluoromethyl)phenyl] 2-(4-methoxyphenoxy)carbonyloxy-3-methylindole-1-carboxylate is COc1ccc(OC(=O)Oc2c(C)c3ccccc3n2C(=O)Oc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of [4-(trifluoromethyl)phenyl] 2-(4-methoxyphenoxy)carbonyloxy-3-methylindole-1-carboxylate?
The InChIKey is AYFCUJTVHFIEFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3NO6/c1-15-20-5-3-4-6-21(20)29(23(30)33-18-9-7-16(8-10-18)25(26,27)28)22(15)35-24(31)34-19-13-11-17(32-2)12-14-19/h3-14H,1-2H3.
What are the key properties of [4-(trifluoromethyl)phenyl] 2-(4-methoxyphenoxy)carbonyloxy-3-methylindole-1-carboxylate?
[4-(trifluoromethyl)phenyl] 2-(4-methoxyphenoxy)carbonyloxy-3-methylindole-1-carboxylate has a molecular weight of 485.41 g/mol, XLogP of 6.60, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethyl)phenyl] 2-(4-methoxyphenoxy)carbonyloxy-3-methylindole-1-carboxylate is sourced from PubChem (CID 177481572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).