ethyl 3-[2-(2,6-dimethylmorpholin-4-yl)propanoylamino]-5-fluoro-1H-indole-2-carboxylate

C20H26FN3O4 — CID 4301589

IUPACethyl 3-[2-(2,6-dimethylmorpholin-4-yl)propanoylamino]-5-fluoro-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)C(C)N1CC(C)OC(C)C1
InChIInChI=1S/C20H26FN3O4/c1-5-27-20(26)18-17(15-8-14(21)6-7-16(15)22-18)23-19(25)13(4)24-9-11(2)28-12(3)10-24/h6-8,11-13,22H,5,9-10H2,1-4H3,(H,23,25)
InChIKeyWLIUZWVUOPRDGB-UHFFFAOYSA-N
MW391.44 g/mol
LogP2.92
Rot. Bonds5

About ethyl 3-[2-(2,6-dimethylmorpholin-4-yl)propanoylamino]-5-fluoro-1H-indole-2-carboxylate

ethyl 3-[2-(2,6-dimethylmorpholin-4-yl)propanoylamino]-5-fluoro-1H-indole-2-carboxylate (PubChem CID 4301589) has the molecular formula C20H26FN3O4 and a molecular weight of 391.44 g/mol. Its IUPAC name is ethyl 3-[2-(2,6-dimethylmorpholin-4-yl)propanoylamino]-5-fluoro-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[2-(2,6-dimethylmorpholin-4-yl)propanoylamino]-5-fluoro-1H-indole-2-carboxylate
PubChem CID4301589
Molecular FormulaC20H26FN3O4
Molecular Weight391.44 g/mol
Exact Mass391.19
IUPAC Nameethyl 3-[2-(2,6-dimethylmorpholin-4-yl)propanoylamino]-5-fluoro-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)C(C)N1CC(C)OC(C)C1
InChIInChI=1S/C20H26FN3O4/c1-5-27-20(26)18-17(15-8-14(21)6-7-16(15)22-18)23-19(25)13(4)24-9-11(2)28-12(3)10-24/h6-8,11-13,22H,5,9-10H2,1-4H3,(H,23,25)
InChIKeyWLIUZWVUOPRDGB-UHFFFAOYSA-N
XLogP2.92
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.44
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(2,6-dimethylmorpholin-4-yl)propanoylamino]-5-fluoro-1H-indole-2-carboxylate?
The IUPAC name of ethyl 3-[2-(2,6-dimethylmorpholin-4-yl)propanoylamino]-5-fluoro-1H-indole-2-carboxylate (CID 4301589) is ethyl 3-[2-(2,6-dimethylmorpholin-4-yl)propanoylamino]-5-fluoro-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 3-[2-(2,6-dimethylmorpholin-4-yl)propanoylamino]-5-fluoro-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 3-[2-(2,6-dimethylmorpholin-4-yl)propanoylamino]-5-fluoro-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)C(C)N1CC(C)OC(C)C1.
What is the InChIKey of ethyl 3-[2-(2,6-dimethylmorpholin-4-yl)propanoylamino]-5-fluoro-1H-indole-2-carboxylate?
The InChIKey is WLIUZWVUOPRDGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN3O4/c1-5-27-20(26)18-17(15-8-14(21)6-7-16(15)22-18)23-19(25)13(4)24-9-11(2)28-12(3)10-24/h6-8,11-13,22H,5,9-10H2,1-4H3,(H,23,25).
What are the key properties of ethyl 3-[2-(2,6-dimethylmorpholin-4-yl)propanoylamino]-5-fluoro-1H-indole-2-carboxylate?
ethyl 3-[2-(2,6-dimethylmorpholin-4-yl)propanoylamino]-5-fluoro-1H-indole-2-carboxylate has a molecular weight of 391.44 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(2,6-dimethylmorpholin-4-yl)propanoylamino]-5-fluoro-1H-indole-2-carboxylate is sourced from PubChem (CID 4301589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).