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

C23H19ClF2N2O3 — CID 10275328

IUPACmethyl 4-[5-(5,6-difluoro-1H-indol-2-yl)-2-methoxyanilino]benzoate;hydrochloride
SMILESCOC(=O)c1ccc(Nc2cc(-c3cc4cc(F)c(F)cc4[nH]3)ccc2OC)cc1.Cl
InChIInChI=1S/C23H18F2N2O3.ClH/c1-29-22-8-5-14(19-11-15-9-17(24)18(25)12-20(15)27-19)10-21(22)26-16-6-3-13(4-7-16)23(28)30-2;/h3-12,26-27H,1-2H3;1H
InChIKeyXGMVFYMDMVXKSD-UHFFFAOYSA-N
MW444.87 g/mol
LogP6.07
Rot. Bonds5

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

methyl 4-[5-(5,6-difluoro-1H-indol-2-yl)-2-methoxyanilino]benzoate;hydrochloride (PubChem CID 10275328) has the molecular formula C23H19ClF2N2O3 and a molecular weight of 444.87 g/mol. Its IUPAC name is methyl 4-[5-(5,6-difluoro-1H-indol-2-yl)-2-methoxyanilino]benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-[5-(5,6-difluoro-1H-indol-2-yl)-2-methoxyanilino]benzoate;hydrochloride
PubChem CID10275328
Molecular FormulaC23H19ClF2N2O3
Molecular Weight444.87 g/mol
Exact Mass444.11
IUPAC Namemethyl 4-[5-(5,6-difluoro-1H-indol-2-yl)-2-methoxyanilino]benzoate;hydrochloride
SMILESCOC(=O)c1ccc(Nc2cc(-c3cc4cc(F)c(F)cc4[nH]3)ccc2OC)cc1.Cl
InChIInChI=1S/C23H18F2N2O3.ClH/c1-29-22-8-5-14(19-11-15-9-17(24)18(25)12-20(15)27-19)10-21(22)26-16-6-3-13(4-7-16)23(28)30-2;/h3-12,26-27H,1-2H3;1H
InChIKeyXGMVFYMDMVXKSD-UHFFFAOYSA-N
XLogP6.07
TPSA63.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.87
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(5,6-difluoro-1H-indol-2-yl)-2-methoxy-N-[3-(trifluoromethyl)phenyl]aniline;hydrochloride
CID 10297914
4-[[5-(5,6-difluoro-1H-indol-2-yl)-2-methoxyanilino]methyl]benzoic acid
CID 22568441
1-(4-chlorophenyl)-3-[[5-(5,6-difluoro-1H-indol-2-yl)-2-methoxyphenyl]sulfamoyl]urea
CID 10164344
1-(3,5-dichlorophenyl)-3-[5-(5,6-difluoro-1H-indol-2-yl)-2-methoxyphenyl]urea
CID 10226585
6-[[5-(5,6-difluoro-1H-indol-2-yl)-2-methoxyphenyl]sulfamoyl]hexyl carbamate
CID 91235800
methyl 2-(4-cyano-3-fluorophenyl)-1H-indole-5-carboxylate
CID 66770222
methyl 4-[[3-(5-fluoro-1H-indol-2-yl)phenyl]carbamoylamino]benzoate
CID 46380934
1-[4-(5-fluoro-2-methoxyanilino)phenyl]ethanone
CID 82536658
methyl 2-(4-aminophenyl)-1H-indole-5-carboxylate
CID 69224754
5-fluoro-N-(4-fluorophenyl)-2-methoxyaniline
CID 82537214
3-anilino-N-(4-fluorophenyl)-4-methoxybenzamide
CID 18626285
methyl 4-(3-chloro-4-methoxyanilino)benzoate
CID 175119032

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-(5,6-difluoro-1H-indol-2-yl)-2-methoxyanilino]benzoate;hydrochloride?
The IUPAC name of methyl 4-[5-(5,6-difluoro-1H-indol-2-yl)-2-methoxyanilino]benzoate;hydrochloride (CID 10275328) is methyl 4-[5-(5,6-difluoro-1H-indol-2-yl)-2-methoxyanilino]benzoate;hydrochloride.
What is the SMILES notation for methyl 4-[5-(5,6-difluoro-1H-indol-2-yl)-2-methoxyanilino]benzoate;hydrochloride?
The canonical SMILES for methyl 4-[5-(5,6-difluoro-1H-indol-2-yl)-2-methoxyanilino]benzoate;hydrochloride is COC(=O)c1ccc(Nc2cc(-c3cc4cc(F)c(F)cc4[nH]3)ccc2OC)cc1.Cl.
What is the InChIKey of methyl 4-[5-(5,6-difluoro-1H-indol-2-yl)-2-methoxyanilino]benzoate;hydrochloride?
The InChIKey is XGMVFYMDMVXKSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F2N2O3.ClH/c1-29-22-8-5-14(19-11-15-9-17(24)18(25)12-20(15)27-19)10-21(22)26-16-6-3-13(4-7-16)23(28)30-2;/h3-12,26-27H,1-2H3;1H.
What are the key properties of methyl 4-[5-(5,6-difluoro-1H-indol-2-yl)-2-methoxyanilino]benzoate;hydrochloride?
methyl 4-[5-(5,6-difluoro-1H-indol-2-yl)-2-methoxyanilino]benzoate;hydrochloride has a molecular weight of 444.87 g/mol, XLogP of 6.07, 5 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]benzoate;hydrochloride is sourced from PubChem (CID 10275328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).