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

C20H20F3N3O3 — CID 91899464

IUPAC5-(3-aminopropylideneamino)-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)cc(O)c2n1C
InChIInChI=1S/C20H20F3N3O3/c1-10-12(9-29-20-13(22)6-11(21)7-14(20)23)17-18(26(10)2)16(27)8-15(19(17)28)25-5-3-4-24/h5-8,27-28H,3-4,9,24H2,1-2H3/b25-5+
InChIKeyGURAJXUGVRBLQT-VVAXDPKNSA-N
MW407.39 g/mol
LogP3.95
Rot. Bonds6

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

5-(3-aminopropylideneamino)-1,2-dimethyl-3-[(2,4,6-trifluorophenoxy)methyl]indole-4,7-diol (PubChem CID 91899464) has the molecular formula C20H20F3N3O3 and a molecular weight of 407.39 g/mol. Its IUPAC name is 5-(3-aminopropylideneamino)-1,2-dimethyl-3-[(2,4,6-trifluorophenoxy)methyl]indole-4,7-diol.

Molecular Properties

Compound Name5-(3-aminopropylideneamino)-1,2-dimethyl-3-[(2,4,6-trifluorophenoxy)methyl]indole-4,7-diol
PubChem CID91899464
Molecular FormulaC20H20F3N3O3
Molecular Weight407.39 g/mol
Exact Mass407.15
IUPAC Name5-(3-aminopropylideneamino)-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)cc(O)c2n1C
InChIInChI=1S/C20H20F3N3O3/c1-10-12(9-29-20-13(22)6-11(21)7-14(20)23)17-18(26(10)2)16(27)8-15(19(17)28)25-5-3-4-24/h5-8,27-28H,3-4,9,24H2,1-2H3/b25-5+
InChIKeyGURAJXUGVRBLQT-VVAXDPKNSA-N
XLogP3.95
TPSA93.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.39
LogP ≤ 53.95
H-Bond Donors ≤ 53
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-aminopropylideneamino)-1,2-dimethyl-3-[(2,4,6-trifluorophenoxy)methyl]indole-4,7-diol?
The IUPAC name of 5-(3-aminopropylideneamino)-1,2-dimethyl-3-[(2,4,6-trifluorophenoxy)methyl]indole-4,7-diol (CID 91899464) is 5-(3-aminopropylideneamino)-1,2-dimethyl-3-[(2,4,6-trifluorophenoxy)methyl]indole-4,7-diol.
What is the SMILES notation for 5-(3-aminopropylideneamino)-1,2-dimethyl-3-[(2,4,6-trifluorophenoxy)methyl]indole-4,7-diol?
The canonical SMILES for 5-(3-aminopropylideneamino)-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)cc(O)c2n1C.
What is the InChIKey of 5-(3-aminopropylideneamino)-1,2-dimethyl-3-[(2,4,6-trifluorophenoxy)methyl]indole-4,7-diol?
The InChIKey is GURAJXUGVRBLQT-VVAXDPKNSA-N. The full InChI is InChI=1S/C20H20F3N3O3/c1-10-12(9-29-20-13(22)6-11(21)7-14(20)23)17-18(26(10)2)16(27)8-15(19(17)28)25-5-3-4-24/h5-8,27-28H,3-4,9,24H2,1-2H3/b25-5+.
What are the key properties of 5-(3-aminopropylideneamino)-1,2-dimethyl-3-[(2,4,6-trifluorophenoxy)methyl]indole-4,7-diol?
5-(3-aminopropylideneamino)-1,2-dimethyl-3-[(2,4,6-trifluorophenoxy)methyl]indole-4,7-diol has a molecular weight of 407.39 g/mol, XLogP of 3.95, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-aminopropylideneamino)-1,2-dimethyl-3-[(2,4,6-trifluorophenoxy)methyl]indole-4,7-diol is sourced from PubChem (CID 91899464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).