methyl 6-[(6-chloro-5-fluoro-2-pyridin-3-yl-1H-indol-3-yl)methyl]pyridine-2-carboxylate

C21H15ClFN3O2 — CID 69097169

IUPACmethyl 6-[(6-chloro-5-fluoro-2-pyridin-3-yl-1H-indol-3-yl)methyl]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(Cc2c(-c3cccnc3)[nH]c3cc(Cl)c(F)cc23)n1
InChIInChI=1S/C21H15ClFN3O2/c1-28-21(27)18-6-2-5-13(25-18)8-15-14-9-17(23)16(22)10-19(14)26-20(15)12-4-3-7-24-11-12/h2-7,9-11,26H,8H2,1H3
InChIKeyABQCTNNJZOOSEC-UHFFFAOYSA-N
MW395.82 g/mol
LogP4.79
Rot. Bonds4

About methyl 6-[(6-chloro-5-fluoro-2-pyridin-3-yl-1H-indol-3-yl)methyl]pyridine-2-carboxylate

methyl 6-[(6-chloro-5-fluoro-2-pyridin-3-yl-1H-indol-3-yl)methyl]pyridine-2-carboxylate (PubChem CID 69097169) has the molecular formula C21H15ClFN3O2 and a molecular weight of 395.82 g/mol. Its IUPAC name is methyl 6-[(6-chloro-5-fluoro-2-pyridin-3-yl-1H-indol-3-yl)methyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(6-chloro-5-fluoro-2-pyridin-3-yl-1H-indol-3-yl)methyl]pyridine-2-carboxylate
PubChem CID69097169
Molecular FormulaC21H15ClFN3O2
Molecular Weight395.82 g/mol
Exact Mass395.08
IUPAC Namemethyl 6-[(6-chloro-5-fluoro-2-pyridin-3-yl-1H-indol-3-yl)methyl]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(Cc2c(-c3cccnc3)[nH]c3cc(Cl)c(F)cc23)n1
InChIInChI=1S/C21H15ClFN3O2/c1-28-21(27)18-6-2-5-13(25-18)8-15-14-9-17(23)16(22)10-19(14)26-20(15)12-4-3-7-24-11-12/h2-7,9-11,26H,8H2,1H3
InChIKeyABQCTNNJZOOSEC-UHFFFAOYSA-N
XLogP4.79
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.82
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[(6-chloro-5-fluoro-2-pyridin-3-yl-1H-indol-3-yl)methyl]pyridine-2-carboxylate?
The IUPAC name of methyl 6-[(6-chloro-5-fluoro-2-pyridin-3-yl-1H-indol-3-yl)methyl]pyridine-2-carboxylate (CID 69097169) is methyl 6-[(6-chloro-5-fluoro-2-pyridin-3-yl-1H-indol-3-yl)methyl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-[(6-chloro-5-fluoro-2-pyridin-3-yl-1H-indol-3-yl)methyl]pyridine-2-carboxylate?
The canonical SMILES for methyl 6-[(6-chloro-5-fluoro-2-pyridin-3-yl-1H-indol-3-yl)methyl]pyridine-2-carboxylate is COC(=O)c1cccc(Cc2c(-c3cccnc3)[nH]c3cc(Cl)c(F)cc23)n1.
What is the InChIKey of methyl 6-[(6-chloro-5-fluoro-2-pyridin-3-yl-1H-indol-3-yl)methyl]pyridine-2-carboxylate?
The InChIKey is ABQCTNNJZOOSEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClFN3O2/c1-28-21(27)18-6-2-5-13(25-18)8-15-14-9-17(23)16(22)10-19(14)26-20(15)12-4-3-7-24-11-12/h2-7,9-11,26H,8H2,1H3.
What are the key properties of methyl 6-[(6-chloro-5-fluoro-2-pyridin-3-yl-1H-indol-3-yl)methyl]pyridine-2-carboxylate?
methyl 6-[(6-chloro-5-fluoro-2-pyridin-3-yl-1H-indol-3-yl)methyl]pyridine-2-carboxylate has a molecular weight of 395.82 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(6-chloro-5-fluoro-2-pyridin-3-yl-1H-indol-3-yl)methyl]pyridine-2-carboxylate is sourced from PubChem (CID 69097169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).