methyl 3-fluoro-3-[5-(morpholin-4-ylmethyl)-2-pyridinyl]-2-oxo-1H-indole-5-carboxylate

C20H20FN3O4 — CID 11154403

IUPACmethyl 3-fluoro-3-[5-(morpholin-4-ylmethyl)-2-pyridinyl]-2-oxo-1H-indole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(F)(c1ccc(CN3CCOCC3)cn1)C(=O)N2
InChIInChI=1S/C20H20FN3O4/c1-27-18(25)14-3-4-16-15(10-14)20(21,19(26)23-16)17-5-2-13(11-22-17)12-24-6-8-28-9-7-24/h2-5,10-11H,6-9,12H2,1H3,(H,23,26)
InChIKeyRLAKJBDYFUEYEH-UHFFFAOYSA-N
MW385.40 g/mol
LogP1.87
Rot. Bonds4

About methyl 3-fluoro-3-[5-(morpholin-4-ylmethyl)-2-pyridinyl]-2-oxo-1H-indole-5-carboxylate

methyl 3-fluoro-3-[5-(morpholin-4-ylmethyl)-2-pyridinyl]-2-oxo-1H-indole-5-carboxylate (PubChem CID 11154403) has the molecular formula C20H20FN3O4 and a molecular weight of 385.40 g/mol. Its IUPAC name is methyl 3-fluoro-3-[5-(morpholin-4-ylmethyl)-2-pyridinyl]-2-oxo-1H-indole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-fluoro-3-[5-(morpholin-4-ylmethyl)-2-pyridinyl]-2-oxo-1H-indole-5-carboxylate
PubChem CID11154403
Molecular FormulaC20H20FN3O4
Molecular Weight385.40 g/mol
Exact Mass385.14
IUPAC Namemethyl 3-fluoro-3-[5-(morpholin-4-ylmethyl)-2-pyridinyl]-2-oxo-1H-indole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(F)(c1ccc(CN3CCOCC3)cn1)C(=O)N2
InChIInChI=1S/C20H20FN3O4/c1-27-18(25)14-3-4-16-15(10-14)20(21,19(26)23-16)17-5-2-13(11-22-17)12-24-6-8-28-9-7-24/h2-5,10-11H,6-9,12H2,1H3,(H,23,26)
InChIKeyRLAKJBDYFUEYEH-UHFFFAOYSA-N
XLogP1.87
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-fluoro-3-[5-(morpholin-4-ylmethyl)-2-pyridinyl]-2-oxo-1H-indole-5-carboxylate?
The IUPAC name of methyl 3-fluoro-3-[5-(morpholin-4-ylmethyl)-2-pyridinyl]-2-oxo-1H-indole-5-carboxylate (CID 11154403) is methyl 3-fluoro-3-[5-(morpholin-4-ylmethyl)-2-pyridinyl]-2-oxo-1H-indole-5-carboxylate.
What is the SMILES notation for methyl 3-fluoro-3-[5-(morpholin-4-ylmethyl)-2-pyridinyl]-2-oxo-1H-indole-5-carboxylate?
The canonical SMILES for methyl 3-fluoro-3-[5-(morpholin-4-ylmethyl)-2-pyridinyl]-2-oxo-1H-indole-5-carboxylate is COC(=O)c1ccc2c(c1)C(F)(c1ccc(CN3CCOCC3)cn1)C(=O)N2.
What is the InChIKey of methyl 3-fluoro-3-[5-(morpholin-4-ylmethyl)-2-pyridinyl]-2-oxo-1H-indole-5-carboxylate?
The InChIKey is RLAKJBDYFUEYEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O4/c1-27-18(25)14-3-4-16-15(10-14)20(21,19(26)23-16)17-5-2-13(11-22-17)12-24-6-8-28-9-7-24/h2-5,10-11H,6-9,12H2,1H3,(H,23,26).
What are the key properties of methyl 3-fluoro-3-[5-(morpholin-4-ylmethyl)-2-pyridinyl]-2-oxo-1H-indole-5-carboxylate?
methyl 3-fluoro-3-[5-(morpholin-4-ylmethyl)-2-pyridinyl]-2-oxo-1H-indole-5-carboxylate has a molecular weight of 385.40 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-fluoro-3-[5-(morpholin-4-ylmethyl)-2-pyridinyl]-2-oxo-1H-indole-5-carboxylate is sourced from PubChem (CID 11154403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).