2-(4-methoxyphenyl)-3-methyl-1-[4-(trifluoromethyl)phenyl]indole

C23H18F3NO — CID 11646615

IUPAC2-(4-methoxyphenyl)-3-methyl-1-[4-(trifluoromethyl)phenyl]indole
SMILESCOc1ccc(-c2c(C)c3ccccc3n2-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C23H18F3NO/c1-15-20-5-3-4-6-21(20)27(18-11-9-17(10-12-18)23(24,25)26)22(15)16-7-13-19(28-2)14-8-16/h3-14H,1-2H3
InChIKeyCSMFIGRXDLGFLT-UHFFFAOYSA-N
MW381.40 g/mol
LogP6.63
Rot. Bonds3

About 2-(4-methoxyphenyl)-3-methyl-1-[4-(trifluoromethyl)phenyl]indole

2-(4-methoxyphenyl)-3-methyl-1-[4-(trifluoromethyl)phenyl]indole (PubChem CID 11646615) has the molecular formula C23H18F3NO and a molecular weight of 381.40 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-3-methyl-1-[4-(trifluoromethyl)phenyl]indole.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-3-methyl-1-[4-(trifluoromethyl)phenyl]indole
PubChem CID11646615
Molecular FormulaC23H18F3NO
Molecular Weight381.40 g/mol
Exact Mass381.13
IUPAC Name2-(4-methoxyphenyl)-3-methyl-1-[4-(trifluoromethyl)phenyl]indole
SMILESCOc1ccc(-c2c(C)c3ccccc3n2-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C23H18F3NO/c1-15-20-5-3-4-6-21(20)27(18-11-9-17(10-12-18)23(24,25)26)22(15)16-7-13-19(28-2)14-8-16/h3-14H,1-2H3
InChIKeyCSMFIGRXDLGFLT-UHFFFAOYSA-N
XLogP6.63
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.40
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indole_3yl_alk_B(1)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-3-methyl-1-[4-(trifluoromethyl)phenyl]indole?
The IUPAC name of 2-(4-methoxyphenyl)-3-methyl-1-[4-(trifluoromethyl)phenyl]indole (CID 11646615) is 2-(4-methoxyphenyl)-3-methyl-1-[4-(trifluoromethyl)phenyl]indole.
What is the SMILES notation for 2-(4-methoxyphenyl)-3-methyl-1-[4-(trifluoromethyl)phenyl]indole?
The canonical SMILES for 2-(4-methoxyphenyl)-3-methyl-1-[4-(trifluoromethyl)phenyl]indole is COc1ccc(-c2c(C)c3ccccc3n2-c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-3-methyl-1-[4-(trifluoromethyl)phenyl]indole?
The InChIKey is CSMFIGRXDLGFLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3NO/c1-15-20-5-3-4-6-21(20)27(18-11-9-17(10-12-18)23(24,25)26)22(15)16-7-13-19(28-2)14-8-16/h3-14H,1-2H3.
What are the key properties of 2-(4-methoxyphenyl)-3-methyl-1-[4-(trifluoromethyl)phenyl]indole?
2-(4-methoxyphenyl)-3-methyl-1-[4-(trifluoromethyl)phenyl]indole has a molecular weight of 381.40 g/mol, XLogP of 6.63, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-3-methyl-1-[4-(trifluoromethyl)phenyl]indole is sourced from PubChem (CID 11646615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).