methyl 6-(4-amino-3-chloro-5,7-difluoro-1H-indol-6-yl)pyridine-2-carboxylate

C15H10ClF2N3O2 — CID 90418001

IUPACmethyl 6-(4-amino-3-chloro-5,7-difluoro-1H-indol-6-yl)pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(-c2c(F)c(N)c3c(Cl)c[nH]c3c2F)n1
InChIInChI=1S/C15H10ClF2N3O2/c1-23-15(22)8-4-2-3-7(21-8)10-11(17)13(19)9-6(16)5-20-14(9)12(10)18/h2-5,20H,19H2,1H3
InChIKeyTYBQQPRSRFKTQV-UHFFFAOYSA-N
MW337.71 g/mol
LogP3.53
Rot. Bonds2

About methyl 6-(4-amino-3-chloro-5,7-difluoro-1H-indol-6-yl)pyridine-2-carboxylate

methyl 6-(4-amino-3-chloro-5,7-difluoro-1H-indol-6-yl)pyridine-2-carboxylate (PubChem CID 90418001) has the molecular formula C15H10ClF2N3O2 and a molecular weight of 337.71 g/mol. Its IUPAC name is methyl 6-(4-amino-3-chloro-5,7-difluoro-1H-indol-6-yl)pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-(4-amino-3-chloro-5,7-difluoro-1H-indol-6-yl)pyridine-2-carboxylate
PubChem CID90418001
Molecular FormulaC15H10ClF2N3O2
Molecular Weight337.71 g/mol
Exact Mass337.04
IUPAC Namemethyl 6-(4-amino-3-chloro-5,7-difluoro-1H-indol-6-yl)pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(-c2c(F)c(N)c3c(Cl)c[nH]c3c2F)n1
InChIInChI=1S/C15H10ClF2N3O2/c1-23-15(22)8-4-2-3-7(21-8)10-11(17)13(19)9-6(16)5-20-14(9)12(10)18/h2-5,20H,19H2,1H3
InChIKeyTYBQQPRSRFKTQV-UHFFFAOYSA-N
XLogP3.53
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.71
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(4-amino-3-chloro-5,7-difluoro-1H-indol-6-yl)pyridine-2-carboxylate?
The IUPAC name of methyl 6-(4-amino-3-chloro-5,7-difluoro-1H-indol-6-yl)pyridine-2-carboxylate (CID 90418001) is methyl 6-(4-amino-3-chloro-5,7-difluoro-1H-indol-6-yl)pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-(4-amino-3-chloro-5,7-difluoro-1H-indol-6-yl)pyridine-2-carboxylate?
The canonical SMILES for methyl 6-(4-amino-3-chloro-5,7-difluoro-1H-indol-6-yl)pyridine-2-carboxylate is COC(=O)c1cccc(-c2c(F)c(N)c3c(Cl)c[nH]c3c2F)n1.
What is the InChIKey of methyl 6-(4-amino-3-chloro-5,7-difluoro-1H-indol-6-yl)pyridine-2-carboxylate?
The InChIKey is TYBQQPRSRFKTQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClF2N3O2/c1-23-15(22)8-4-2-3-7(21-8)10-11(17)13(19)9-6(16)5-20-14(9)12(10)18/h2-5,20H,19H2,1H3.
What are the key properties of methyl 6-(4-amino-3-chloro-5,7-difluoro-1H-indol-6-yl)pyridine-2-carboxylate?
methyl 6-(4-amino-3-chloro-5,7-difluoro-1H-indol-6-yl)pyridine-2-carboxylate has a molecular weight of 337.71 g/mol, XLogP of 3.53, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(4-amino-3-chloro-5,7-difluoro-1H-indol-6-yl)pyridine-2-carboxylate is sourced from PubChem (CID 90418001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).