5-[3-(dimethylamino)propylideneamino]-1,2-dimethyl-3-[(2,4,6-trifluorophenoxy)methyl]indole-4,7-diol

C22H24F3N3O3 — CID 91899465

IUPAC5-[3-(dimethylamino)propylideneamino]-1,2-dimethyl-3-[(2,4,6-trifluorophenoxy)methyl]indole-4,7-diol
SMILESCc1c(COc2c(F)cc(F)cc2F)c2c(O)c(/N=C/CCN(C)C)cc(O)c2n1C
InChIInChI=1S/C22H24F3N3O3/c1-12-14(11-31-22-15(24)8-13(23)9-16(22)25)19-20(28(12)4)18(29)10-17(21(19)30)26-6-5-7-27(2)3/h6,8-10,29-30H,5,7,11H2,1-4H3/b26-6+
InChIKeyXUBMDINRTLILKF-GOTRBWPWSA-N
MW435.45 g/mol
LogP4.55
Rot. Bonds7

About 5-[3-(dimethylamino)propylideneamino]-1,2-dimethyl-3-[(2,4,6-trifluorophenoxy)methyl]indole-4,7-diol

5-[3-(dimethylamino)propylideneamino]-1,2-dimethyl-3-[(2,4,6-trifluorophenoxy)methyl]indole-4,7-diol (PubChem CID 91899465) has the molecular formula C22H24F3N3O3 and a molecular weight of 435.45 g/mol. Its IUPAC name is 5-[3-(dimethylamino)propylideneamino]-1,2-dimethyl-3-[(2,4,6-trifluorophenoxy)methyl]indole-4,7-diol.

Molecular Properties

Compound Name5-[3-(dimethylamino)propylideneamino]-1,2-dimethyl-3-[(2,4,6-trifluorophenoxy)methyl]indole-4,7-diol
PubChem CID91899465
Molecular FormulaC22H24F3N3O3
Molecular Weight435.45 g/mol
Exact Mass435.18
IUPAC Name5-[3-(dimethylamino)propylideneamino]-1,2-dimethyl-3-[(2,4,6-trifluorophenoxy)methyl]indole-4,7-diol
SMILESCc1c(COc2c(F)cc(F)cc2F)c2c(O)c(/N=C/CCN(C)C)cc(O)c2n1C
InChIInChI=1S/C22H24F3N3O3/c1-12-14(11-31-22-15(24)8-13(23)9-16(22)25)19-20(28(12)4)18(29)10-17(21(19)30)26-6-5-7-27(2)3/h6,8-10,29-30H,5,7,11H2,1-4H3/b26-6+
InChIKeyXUBMDINRTLILKF-GOTRBWPWSA-N
XLogP4.55
TPSA70.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.45
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_phenol_A(3)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(dimethylamino)propylideneamino]-1,2-dimethyl-3-[(2,4,6-trifluorophenoxy)methyl]indole-4,7-diol?
The IUPAC name of 5-[3-(dimethylamino)propylideneamino]-1,2-dimethyl-3-[(2,4,6-trifluorophenoxy)methyl]indole-4,7-diol (CID 91899465) is 5-[3-(dimethylamino)propylideneamino]-1,2-dimethyl-3-[(2,4,6-trifluorophenoxy)methyl]indole-4,7-diol.
What is the SMILES notation for 5-[3-(dimethylamino)propylideneamino]-1,2-dimethyl-3-[(2,4,6-trifluorophenoxy)methyl]indole-4,7-diol?
The canonical SMILES for 5-[3-(dimethylamino)propylideneamino]-1,2-dimethyl-3-[(2,4,6-trifluorophenoxy)methyl]indole-4,7-diol is Cc1c(COc2c(F)cc(F)cc2F)c2c(O)c(/N=C/CCN(C)C)cc(O)c2n1C.
What is the InChIKey of 5-[3-(dimethylamino)propylideneamino]-1,2-dimethyl-3-[(2,4,6-trifluorophenoxy)methyl]indole-4,7-diol?
The InChIKey is XUBMDINRTLILKF-GOTRBWPWSA-N. The full InChI is InChI=1S/C22H24F3N3O3/c1-12-14(11-31-22-15(24)8-13(23)9-16(22)25)19-20(28(12)4)18(29)10-17(21(19)30)26-6-5-7-27(2)3/h6,8-10,29-30H,5,7,11H2,1-4H3/b26-6+.
What are the key properties of 5-[3-(dimethylamino)propylideneamino]-1,2-dimethyl-3-[(2,4,6-trifluorophenoxy)methyl]indole-4,7-diol?
5-[3-(dimethylamino)propylideneamino]-1,2-dimethyl-3-[(2,4,6-trifluorophenoxy)methyl]indole-4,7-diol has a molecular weight of 435.45 g/mol, XLogP of 4.55, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(dimethylamino)propylideneamino]-1,2-dimethyl-3-[(2,4,6-trifluorophenoxy)methyl]indole-4,7-diol is sourced from PubChem (CID 91899465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).