3-[2-(4-fluorophenyl)ethylideneamino]-1-methyl-4-(2-methyl-1H-indol-3-yl)pyrrole-2,5-diol

C22H20FN3O2 — CID 90800243

IUPAC3-[2-(4-fluorophenyl)ethylideneamino]-1-methyl-4-(2-methyl-1H-indol-3-yl)pyrrole-2,5-diol
SMILESCc1[nH]c2ccccc2c1-c1c(/N=C/Cc2ccc(F)cc2)c(O)n(C)c1O
InChIInChI=1S/C22H20FN3O2/c1-13-18(16-5-3-4-6-17(16)25-13)19-20(22(28)26(2)21(19)27)24-12-11-14-7-9-15(23)10-8-14/h3-10,12,25,27-28H,11H2,1-2H3/b24-12+
InChIKeyHXPIXVZOFROXHG-WYMPLXKRSA-N
MW377.42 g/mol
LogP4.98
Rot. Bonds4

About 3-[2-(4-fluorophenyl)ethylideneamino]-1-methyl-4-(2-methyl-1H-indol-3-yl)pyrrole-2,5-diol

3-[2-(4-fluorophenyl)ethylideneamino]-1-methyl-4-(2-methyl-1H-indol-3-yl)pyrrole-2,5-diol (PubChem CID 90800243) has the molecular formula C22H20FN3O2 and a molecular weight of 377.42 g/mol. Its IUPAC name is 3-[2-(4-fluorophenyl)ethylideneamino]-1-methyl-4-(2-methyl-1H-indol-3-yl)pyrrole-2,5-diol.

Molecular Properties

Compound Name3-[2-(4-fluorophenyl)ethylideneamino]-1-methyl-4-(2-methyl-1H-indol-3-yl)pyrrole-2,5-diol
PubChem CID90800243
Molecular FormulaC22H20FN3O2
Molecular Weight377.42 g/mol
Exact Mass377.15
IUPAC Name3-[2-(4-fluorophenyl)ethylideneamino]-1-methyl-4-(2-methyl-1H-indol-3-yl)pyrrole-2,5-diol
SMILESCc1[nH]c2ccccc2c1-c1c(/N=C/Cc2ccc(F)cc2)c(O)n(C)c1O
InChIInChI=1S/C22H20FN3O2/c1-13-18(16-5-3-4-6-17(16)25-13)19-20(22(28)26(2)21(19)27)24-12-11-14-7-9-15(23)10-8-14/h3-10,12,25,27-28H,11H2,1-2H3/b24-12+
InChIKeyHXPIXVZOFROXHG-WYMPLXKRSA-N
XLogP4.98
TPSA73.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-fluorophenyl)ethylideneamino]-1-methyl-4-(2-methyl-1H-indol-3-yl)pyrrole-2,5-diol?
The IUPAC name of 3-[2-(4-fluorophenyl)ethylideneamino]-1-methyl-4-(2-methyl-1H-indol-3-yl)pyrrole-2,5-diol (CID 90800243) is 3-[2-(4-fluorophenyl)ethylideneamino]-1-methyl-4-(2-methyl-1H-indol-3-yl)pyrrole-2,5-diol.
What is the SMILES notation for 3-[2-(4-fluorophenyl)ethylideneamino]-1-methyl-4-(2-methyl-1H-indol-3-yl)pyrrole-2,5-diol?
The canonical SMILES for 3-[2-(4-fluorophenyl)ethylideneamino]-1-methyl-4-(2-methyl-1H-indol-3-yl)pyrrole-2,5-diol is Cc1[nH]c2ccccc2c1-c1c(/N=C/Cc2ccc(F)cc2)c(O)n(C)c1O.
What is the InChIKey of 3-[2-(4-fluorophenyl)ethylideneamino]-1-methyl-4-(2-methyl-1H-indol-3-yl)pyrrole-2,5-diol?
The InChIKey is HXPIXVZOFROXHG-WYMPLXKRSA-N. The full InChI is InChI=1S/C22H20FN3O2/c1-13-18(16-5-3-4-6-17(16)25-13)19-20(22(28)26(2)21(19)27)24-12-11-14-7-9-15(23)10-8-14/h3-10,12,25,27-28H,11H2,1-2H3/b24-12+.
What are the key properties of 3-[2-(4-fluorophenyl)ethylideneamino]-1-methyl-4-(2-methyl-1H-indol-3-yl)pyrrole-2,5-diol?
3-[2-(4-fluorophenyl)ethylideneamino]-1-methyl-4-(2-methyl-1H-indol-3-yl)pyrrole-2,5-diol has a molecular weight of 377.42 g/mol, XLogP of 4.98, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-fluorophenyl)ethylideneamino]-1-methyl-4-(2-methyl-1H-indol-3-yl)pyrrole-2,5-diol is sourced from PubChem (CID 90800243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).