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

C21H22F3N3O3 — CID 91899462

IUPAC5-(4-aminobutylideneamino)-1,2-dimethyl-3-[(2,4,6-trifluorophenoxy)methyl]indole-4,7-diol
SMILESCc1c(COc2c(F)cc(F)cc2F)c2c(O)c(/N=C/CCCN)cc(O)c2n1C
InChIInChI=1S/C21H22F3N3O3/c1-11-13(10-30-21-14(23)7-12(22)8-15(21)24)18-19(27(11)2)17(28)9-16(20(18)29)26-6-4-3-5-25/h6-9,28-29H,3-5,10,25H2,1-2H3/b26-6+
InChIKeyLYXABYFQCTZZRC-GOTRBWPWSA-N
MW421.42 g/mol
LogP4.34
Rot. Bonds7

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

5-(4-aminobutylideneamino)-1,2-dimethyl-3-[(2,4,6-trifluorophenoxy)methyl]indole-4,7-diol (PubChem CID 91899462) has the molecular formula C21H22F3N3O3 and a molecular weight of 421.42 g/mol. Its IUPAC name is 5-(4-aminobutylideneamino)-1,2-dimethyl-3-[(2,4,6-trifluorophenoxy)methyl]indole-4,7-diol.

Molecular Properties

Compound Name5-(4-aminobutylideneamino)-1,2-dimethyl-3-[(2,4,6-trifluorophenoxy)methyl]indole-4,7-diol
PubChem CID91899462
Molecular FormulaC21H22F3N3O3
Molecular Weight421.42 g/mol
Exact Mass421.16
IUPAC Name5-(4-aminobutylideneamino)-1,2-dimethyl-3-[(2,4,6-trifluorophenoxy)methyl]indole-4,7-diol
SMILESCc1c(COc2c(F)cc(F)cc2F)c2c(O)c(/N=C/CCCN)cc(O)c2n1C
InChIInChI=1S/C21H22F3N3O3/c1-11-13(10-30-21-14(23)7-12(22)8-15(21)24)18-19(27(11)2)17(28)9-16(20(18)29)26-6-4-3-5-25/h6-9,28-29H,3-5,10,25H2,1-2H3/b26-6+
InChIKeyLYXABYFQCTZZRC-GOTRBWPWSA-N
XLogP4.34
TPSA93.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.42
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_phenol_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-(4-aminobutylideneamino)-1,2-dimethyl-3-[(2,4,6-trifluorophenoxy)methyl]indole-4,7-diol?
The IUPAC name of 5-(4-aminobutylideneamino)-1,2-dimethyl-3-[(2,4,6-trifluorophenoxy)methyl]indole-4,7-diol (CID 91899462) is 5-(4-aminobutylideneamino)-1,2-dimethyl-3-[(2,4,6-trifluorophenoxy)methyl]indole-4,7-diol.
What is the SMILES notation for 5-(4-aminobutylideneamino)-1,2-dimethyl-3-[(2,4,6-trifluorophenoxy)methyl]indole-4,7-diol?
The canonical SMILES for 5-(4-aminobutylideneamino)-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/CCCN)cc(O)c2n1C.
What is the InChIKey of 5-(4-aminobutylideneamino)-1,2-dimethyl-3-[(2,4,6-trifluorophenoxy)methyl]indole-4,7-diol?
The InChIKey is LYXABYFQCTZZRC-GOTRBWPWSA-N. The full InChI is InChI=1S/C21H22F3N3O3/c1-11-13(10-30-21-14(23)7-12(22)8-15(21)24)18-19(27(11)2)17(28)9-16(20(18)29)26-6-4-3-5-25/h6-9,28-29H,3-5,10,25H2,1-2H3/b26-6+.
What are the key properties of 5-(4-aminobutylideneamino)-1,2-dimethyl-3-[(2,4,6-trifluorophenoxy)methyl]indole-4,7-diol?
5-(4-aminobutylideneamino)-1,2-dimethyl-3-[(2,4,6-trifluorophenoxy)methyl]indole-4,7-diol has a molecular weight of 421.42 g/mol, XLogP of 4.34, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-aminobutylideneamino)-1,2-dimethyl-3-[(2,4,6-trifluorophenoxy)methyl]indole-4,7-diol is sourced from PubChem (CID 91899462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).