[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]-[3-[hydroxy(morpholin-4-ium-4-ylidene)methyl]-2,6-dimethylphenyl]methanone

C25H26F3N2O3+ — CID 163556544

IUPAC[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]-[3-[hydroxy(morpholin-4-ium-4-ylidene)methyl]-2,6-dimethylphenyl]methanone
SMILESCc1ccc(C(O)=[N+]2CCOCC2)c(C)c1C(=O)c1cc2c(C)cc(C(F)(F)F)cc2n1C
InChIInChI=1S/C25H25F3N2O3/c1-14-5-6-18(24(32)30-7-9-33-10-8-30)16(3)22(14)23(31)21-13-19-15(2)11-17(25(26,27)28)12-20(19)29(21)4/h5-6,11-13H,7-10H2,1-4H3/p+1
InChIKeyFNNYJRBYDQFIFG-UHFFFAOYSA-O
MW459.49 g/mol
LogP4.70
Rot. Bonds3

About [1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]-[3-[hydroxy(morpholin-4-ium-4-ylidene)methyl]-2,6-dimethylphenyl]methanone

[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]-[3-[hydroxy(morpholin-4-ium-4-ylidene)methyl]-2,6-dimethylphenyl]methanone (PubChem CID 163556544) has the molecular formula C25H26F3N2O3+ and a molecular weight of 459.49 g/mol. Its IUPAC name is [1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]-[3-[hydroxy(morpholin-4-ium-4-ylidene)methyl]-2,6-dimethylphenyl]methanone.

Molecular Properties

Compound Name[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]-[3-[hydroxy(morpholin-4-ium-4-ylidene)methyl]-2,6-dimethylphenyl]methanone
PubChem CID163556544
Molecular FormulaC25H26F3N2O3+
Molecular Weight459.49 g/mol
Exact Mass459.19
IUPAC Name[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]-[3-[hydroxy(morpholin-4-ium-4-ylidene)methyl]-2,6-dimethylphenyl]methanone
SMILESCc1ccc(C(O)=[N+]2CCOCC2)c(C)c1C(=O)c1cc2c(C)cc(C(F)(F)F)cc2n1C
InChIInChI=1S/C25H25F3N2O3/c1-14-5-6-18(24(32)30-7-9-33-10-8-30)16(3)22(14)23(31)21-13-19-15(2)11-17(25(26,27)28)12-20(19)29(21)4/h5-6,11-13H,7-10H2,1-4H3/p+1
InChIKeyFNNYJRBYDQFIFG-UHFFFAOYSA-O
XLogP4.70
TPSA54.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.49
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]-[3-[hydroxy(morpholin-4-ium-4-ylidene)methyl]-2,6-dimethylphenyl]methanone?
The IUPAC name of [1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]-[3-[hydroxy(morpholin-4-ium-4-ylidene)methyl]-2,6-dimethylphenyl]methanone (CID 163556544) is [1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]-[3-[hydroxy(morpholin-4-ium-4-ylidene)methyl]-2,6-dimethylphenyl]methanone.
What is the SMILES notation for [1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]-[3-[hydroxy(morpholin-4-ium-4-ylidene)methyl]-2,6-dimethylphenyl]methanone?
The canonical SMILES for [1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]-[3-[hydroxy(morpholin-4-ium-4-ylidene)methyl]-2,6-dimethylphenyl]methanone is Cc1ccc(C(O)=[N+]2CCOCC2)c(C)c1C(=O)c1cc2c(C)cc(C(F)(F)F)cc2n1C.
What is the InChIKey of [1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]-[3-[hydroxy(morpholin-4-ium-4-ylidene)methyl]-2,6-dimethylphenyl]methanone?
The InChIKey is FNNYJRBYDQFIFG-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H25F3N2O3/c1-14-5-6-18(24(32)30-7-9-33-10-8-30)16(3)22(14)23(31)21-13-19-15(2)11-17(25(26,27)28)12-20(19)29(21)4/h5-6,11-13H,7-10H2,1-4H3/p+1.
What are the key properties of [1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]-[3-[hydroxy(morpholin-4-ium-4-ylidene)methyl]-2,6-dimethylphenyl]methanone?
[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]-[3-[hydroxy(morpholin-4-ium-4-ylidene)methyl]-2,6-dimethylphenyl]methanone has a molecular weight of 459.49 g/mol, XLogP of 4.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]-[3-[hydroxy(morpholin-4-ium-4-ylidene)methyl]-2,6-dimethylphenyl]methanone is sourced from PubChem (CID 163556544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).