methyl 4-amino-3-chloro-6-[1-(2,2-dimethylpropanoyl)-7-fluoroindol-6-yl]-5-fluoropyridine-2-carboxylate

C20H18ClF2N3O3 — CID 118940026

IUPACmethyl 4-amino-3-chloro-6-[1-(2,2-dimethylpropanoyl)-7-fluoroindol-6-yl]-5-fluoropyridine-2-carboxylate
SMILESCOC(=O)c1nc(-c2ccc3ccn(C(=O)C(C)(C)C)c3c2F)c(F)c(N)c1Cl
InChIInChI=1S/C20H18ClF2N3O3/c1-20(2,3)19(28)26-8-7-9-5-6-10(12(22)17(9)26)15-13(23)14(24)11(21)16(25-15)18(27)29-4/h5-8H,1-4H3,(H2,24,25)
InChIKeyBXOVVEGZBBHNOE-UHFFFAOYSA-N
MW421.83 g/mol
LogP4.69
Rot. Bonds2

About methyl 4-amino-3-chloro-6-[1-(2,2-dimethylpropanoyl)-7-fluoroindol-6-yl]-5-fluoropyridine-2-carboxylate

methyl 4-amino-3-chloro-6-[1-(2,2-dimethylpropanoyl)-7-fluoroindol-6-yl]-5-fluoropyridine-2-carboxylate (PubChem CID 118940026) has the molecular formula C20H18ClF2N3O3 and a molecular weight of 421.83 g/mol. Its IUPAC name is methyl 4-amino-3-chloro-6-[1-(2,2-dimethylpropanoyl)-7-fluoroindol-6-yl]-5-fluoropyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-3-chloro-6-[1-(2,2-dimethylpropanoyl)-7-fluoroindol-6-yl]-5-fluoropyridine-2-carboxylate
PubChem CID118940026
Molecular FormulaC20H18ClF2N3O3
Molecular Weight421.83 g/mol
Exact Mass421.10
IUPAC Namemethyl 4-amino-3-chloro-6-[1-(2,2-dimethylpropanoyl)-7-fluoroindol-6-yl]-5-fluoropyridine-2-carboxylate
SMILESCOC(=O)c1nc(-c2ccc3ccn(C(=O)C(C)(C)C)c3c2F)c(F)c(N)c1Cl
InChIInChI=1S/C20H18ClF2N3O3/c1-20(2,3)19(28)26-8-7-9-5-6-10(12(22)17(9)26)15-13(23)14(24)11(21)16(25-15)18(27)29-4/h5-8H,1-4H3,(H2,24,25)
InChIKeyBXOVVEGZBBHNOE-UHFFFAOYSA-N
XLogP4.69
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.83
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-amino-3-chloro-6-[1-(2,2-dimethylpropanoyl)-7-fluoroindol-6-yl]-5-fluoropyridine-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 1-[(6-chloro-3-pyridinyl)methyl]-1H-indole-2-carboxylate
CID 3742474
methyl 4-amino-3-chloro-5-fluoro-6-(7-fluoro-1H-indol-6-yl)pyridine-2-carboxylate
CID 78319091
Methyl 4-amino-3-chloro-6-[2-[[3-(trifluoromethyl)pyridine-2-carbonyl]amino]phenyl]pyridine-2-carboxylate
CID 168346950
Methyl 1-(pyridin-4-ylmethyl)-6-(trifluoromethyl)indole-2-carboxylate
CID 15979364
Propyl 2-chloro-4-fluoro-3-[[2-oxo-2-(2-phenylindolizin-3-yl)acetyl]amino]benzoate
CID 67107255
methyl 6-(4-chloro-3-fluorophenyl)-3-methyl-1H-pyrrolo[3,2-c]pyridine-4-carboxylate
CID 68158845
1h-Pyrrolo[3,2-c]pyridine-6-carboxylic acid,1-[(4-fluorophenyl)methyl]-,ethyl ester
CID 69199163
[(1R)-1-(3-chlorophenyl)-2-[[(2R)-1-[6-(piperidine-1-carbonyl)-1H-indol-3-yl]propan-2-yl]amino]ethyl] 2,2,2-trifluoroacetate
CID 69461098
[(1S)-1-(3-chlorophenyl)-2-[[(2R)-1-[6-(piperidine-1-carbonyl)-1H-indol-3-yl]propan-2-yl]amino]ethyl] 2,2,2-trifluoroacetate
CID 69461102
ethyl 3-chloro-4-[5-(trifluoromethyl)-2-pyridinyl]-1H-indole-2-carboxylate
CID 69493435
Methyl 3-chloro-1-(4-fluoro-2-methylphenyl)indole-6-carboxylate
CID 90133388
7-chloro-1-(4-fluoro-phenyl)-1H-indole-6-carboxylic acid methyl ester
CID 90133609

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-chloro-6-[1-(2,2-dimethylpropanoyl)-7-fluoroindol-6-yl]-5-fluoropyridine-2-carboxylate?
The IUPAC name of methyl 4-amino-3-chloro-6-[1-(2,2-dimethylpropanoyl)-7-fluoroindol-6-yl]-5-fluoropyridine-2-carboxylate (CID 118940026) is methyl 4-amino-3-chloro-6-[1-(2,2-dimethylpropanoyl)-7-fluoroindol-6-yl]-5-fluoropyridine-2-carboxylate.
What is the SMILES notation for methyl 4-amino-3-chloro-6-[1-(2,2-dimethylpropanoyl)-7-fluoroindol-6-yl]-5-fluoropyridine-2-carboxylate?
The canonical SMILES for methyl 4-amino-3-chloro-6-[1-(2,2-dimethylpropanoyl)-7-fluoroindol-6-yl]-5-fluoropyridine-2-carboxylate is COC(=O)c1nc(-c2ccc3ccn(C(=O)C(C)(C)C)c3c2F)c(F)c(N)c1Cl.
What is the InChIKey of methyl 4-amino-3-chloro-6-[1-(2,2-dimethylpropanoyl)-7-fluoroindol-6-yl]-5-fluoropyridine-2-carboxylate?
The InChIKey is BXOVVEGZBBHNOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF2N3O3/c1-20(2,3)19(28)26-8-7-9-5-6-10(12(22)17(9)26)15-13(23)14(24)11(21)16(25-15)18(27)29-4/h5-8H,1-4H3,(H2,24,25).
What are the key properties of methyl 4-amino-3-chloro-6-[1-(2,2-dimethylpropanoyl)-7-fluoroindol-6-yl]-5-fluoropyridine-2-carboxylate?
methyl 4-amino-3-chloro-6-[1-(2,2-dimethylpropanoyl)-7-fluoroindol-6-yl]-5-fluoropyridine-2-carboxylate has a molecular weight of 421.83 g/mol, XLogP of 4.69, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-chloro-6-[1-(2,2-dimethylpropanoyl)-7-fluoroindol-6-yl]-5-fluoropyridine-2-carboxylate is sourced from PubChem (CID 118940026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).