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

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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).