1-[4,6-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]-4,4-dimethylpentan-2-one

C25H28F3NO — CID 58270956

IUPAC1-[4,6-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]-4,4-dimethylpentan-2-one
SMILESCc1cc2c(ccn2Cc2ccc(C(F)(F)F)cc2)c(C)c1CC(=O)CC(C)(C)C
InChIInChI=1S/C25H28F3NO/c1-16-12-23-21(17(2)22(16)13-20(30)14-24(3,4)5)10-11-29(23)15-18-6-8-19(9-7-18)25(26,27)28/h6-12H,13-15H2,1-5H3
InChIKeyBUQVAQQRDCYAOO-UHFFFAOYSA-N
MW415.50 g/mol
LogP6.87
Rot. Bonds5

About 1-[4,6-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]-4,4-dimethylpentan-2-one

1-[4,6-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]-4,4-dimethylpentan-2-one (PubChem CID 58270956) has the molecular formula C25H28F3NO and a molecular weight of 415.50 g/mol. Its IUPAC name is 1-[4,6-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]-4,4-dimethylpentan-2-one.

Molecular Properties

Compound Name1-[4,6-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]-4,4-dimethylpentan-2-one
PubChem CID58270956
Molecular FormulaC25H28F3NO
Molecular Weight415.50 g/mol
Exact Mass415.21
IUPAC Name1-[4,6-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]-4,4-dimethylpentan-2-one
SMILESCc1cc2c(ccn2Cc2ccc(C(F)(F)F)cc2)c(C)c1CC(=O)CC(C)(C)C
InChIInChI=1S/C25H28F3NO/c1-16-12-23-21(17(2)22(16)13-20(30)14-24(3,4)5)10-11-29(23)15-18-6-8-19(9-7-18)25(26,27)28/h6-12H,13-15H2,1-5H3
InChIKeyBUQVAQQRDCYAOO-UHFFFAOYSA-N
XLogP6.87
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.50
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4,6-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]-4,4-dimethylpentan-2-one?
The IUPAC name of 1-[4,6-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]-4,4-dimethylpentan-2-one (CID 58270956) is 1-[4,6-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]-4,4-dimethylpentan-2-one.
What is the SMILES notation for 1-[4,6-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]-4,4-dimethylpentan-2-one?
The canonical SMILES for 1-[4,6-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]-4,4-dimethylpentan-2-one is Cc1cc2c(ccn2Cc2ccc(C(F)(F)F)cc2)c(C)c1CC(=O)CC(C)(C)C.
What is the InChIKey of 1-[4,6-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]-4,4-dimethylpentan-2-one?
The InChIKey is BUQVAQQRDCYAOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3NO/c1-16-12-23-21(17(2)22(16)13-20(30)14-24(3,4)5)10-11-29(23)15-18-6-8-19(9-7-18)25(26,27)28/h6-12H,13-15H2,1-5H3.
What are the key properties of 1-[4,6-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]-4,4-dimethylpentan-2-one?
1-[4,6-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]-4,4-dimethylpentan-2-one has a molecular weight of 415.50 g/mol, XLogP of 6.87, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,6-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]-4,4-dimethylpentan-2-one is sourced from PubChem (CID 58270956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).