methyl 4-[[5-(5,6-difluoro-1H-indol-2-yl)-2-methoxyanilino]methyl]benzoate

C24H20F2N2O3 — CID 10180560

IUPACmethyl 4-[[5-(5,6-difluoro-1H-indol-2-yl)-2-methoxyanilino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNc2cc(-c3cc4cc(F)c(F)cc4[nH]3)ccc2OC)cc1
InChIInChI=1S/C24H20F2N2O3/c1-30-23-8-7-16(20-11-17-9-18(25)19(26)12-21(17)28-20)10-22(23)27-13-14-3-5-15(6-4-14)24(29)31-2/h3-12,27-28H,13H2,1-2H3
InChIKeyHXKMUWLYVABLGO-UHFFFAOYSA-N
MW422.43 g/mol
LogP5.52
Rot. Bonds6

About methyl 4-[[5-(5,6-difluoro-1H-indol-2-yl)-2-methoxyanilino]methyl]benzoate

methyl 4-[[5-(5,6-difluoro-1H-indol-2-yl)-2-methoxyanilino]methyl]benzoate (PubChem CID 10180560) has the molecular formula C24H20F2N2O3 and a molecular weight of 422.43 g/mol. Its IUPAC name is methyl 4-[[5-(5,6-difluoro-1H-indol-2-yl)-2-methoxyanilino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[5-(5,6-difluoro-1H-indol-2-yl)-2-methoxyanilino]methyl]benzoate
PubChem CID10180560
Molecular FormulaC24H20F2N2O3
Molecular Weight422.43 g/mol
Exact Mass422.14
IUPAC Namemethyl 4-[[5-(5,6-difluoro-1H-indol-2-yl)-2-methoxyanilino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNc2cc(-c3cc4cc(F)c(F)cc4[nH]3)ccc2OC)cc1
InChIInChI=1S/C24H20F2N2O3/c1-30-23-8-7-16(20-11-17-9-18(25)19(26)12-21(17)28-20)10-22(23)27-13-14-3-5-15(6-4-14)24(29)31-2/h3-12,27-28H,13H2,1-2H3
InChIKeyHXKMUWLYVABLGO-UHFFFAOYSA-N
XLogP5.52
TPSA63.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.43
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-(5,6-difluoro-1H-indol-2-yl)-2-methoxyanilino]methyl]benzoate?
The IUPAC name of methyl 4-[[5-(5,6-difluoro-1H-indol-2-yl)-2-methoxyanilino]methyl]benzoate (CID 10180560) is methyl 4-[[5-(5,6-difluoro-1H-indol-2-yl)-2-methoxyanilino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[5-(5,6-difluoro-1H-indol-2-yl)-2-methoxyanilino]methyl]benzoate?
The canonical SMILES for methyl 4-[[5-(5,6-difluoro-1H-indol-2-yl)-2-methoxyanilino]methyl]benzoate is COC(=O)c1ccc(CNc2cc(-c3cc4cc(F)c(F)cc4[nH]3)ccc2OC)cc1.
What is the InChIKey of methyl 4-[[5-(5,6-difluoro-1H-indol-2-yl)-2-methoxyanilino]methyl]benzoate?
The InChIKey is HXKMUWLYVABLGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F2N2O3/c1-30-23-8-7-16(20-11-17-9-18(25)19(26)12-21(17)28-20)10-22(23)27-13-14-3-5-15(6-4-14)24(29)31-2/h3-12,27-28H,13H2,1-2H3.
What are the key properties of methyl 4-[[5-(5,6-difluoro-1H-indol-2-yl)-2-methoxyanilino]methyl]benzoate?
methyl 4-[[5-(5,6-difluoro-1H-indol-2-yl)-2-methoxyanilino]methyl]benzoate has a molecular weight of 422.43 g/mol, XLogP of 5.52, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-(5,6-difluoro-1H-indol-2-yl)-2-methoxyanilino]methyl]benzoate is sourced from PubChem (CID 10180560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).