ethyl 5-fluoro-3-[(2-morpholin-4-ium-4-ylacetyl)amino]-1H-indole-2-carboxylate

C17H21FN3O4+ — CID 6944328

IUPACethyl 5-fluoro-3-[(2-morpholin-4-ium-4-ylacetyl)amino]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)C[NH+]1CCOCC1
InChIInChI=1S/C17H20FN3O4/c1-2-25-17(23)16-15(12-9-11(18)3-4-13(12)19-16)20-14(22)10-21-5-7-24-8-6-21/h3-4,9,19H,2,5-8,10H2,1H3,(H,20,22)/p+1
InChIKeyHYVLPWQXDRFDIJ-UHFFFAOYSA-O
MW350.37 g/mol
LogP0.34
Rot. Bonds5

About ethyl 5-fluoro-3-[(2-morpholin-4-ium-4-ylacetyl)amino]-1H-indole-2-carboxylate

ethyl 5-fluoro-3-[(2-morpholin-4-ium-4-ylacetyl)amino]-1H-indole-2-carboxylate (PubChem CID 6944328) has the molecular formula C17H21FN3O4+ and a molecular weight of 350.37 g/mol. Its IUPAC name is ethyl 5-fluoro-3-[(2-morpholin-4-ium-4-ylacetyl)amino]-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-fluoro-3-[(2-morpholin-4-ium-4-ylacetyl)amino]-1H-indole-2-carboxylate
PubChem CID6944328
Molecular FormulaC17H21FN3O4+
Molecular Weight350.37 g/mol
Exact Mass350.15
IUPAC Nameethyl 5-fluoro-3-[(2-morpholin-4-ium-4-ylacetyl)amino]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)C[NH+]1CCOCC1
InChIInChI=1S/C17H20FN3O4/c1-2-25-17(23)16-15(12-9-11(18)3-4-13(12)19-16)20-14(22)10-21-5-7-24-8-6-21/h3-4,9,19H,2,5-8,10H2,1H3,(H,20,22)/p+1
InChIKeyHYVLPWQXDRFDIJ-UHFFFAOYSA-O
XLogP0.34
TPSA84.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 50.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze ethyl 5-fluoro-3-[(2-morpholin-4-ium-4-ylacetyl)amino]-1H-indole-2-carboxylate with MolForge

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Related Compounds

ethyl 5-methyl-3-[(2-piperidin-1-ium-1-ylacetyl)amino]-1H-indole-2-carboxylate
CID 6944323
ethyl 3-(ethylcarbamothioylamino)-5-fluoro-1H-indole-2-carboxylate
CID 947424
methyl 3-[3-(4-ethoxycarbonylpiperidin-1-ium-1-yl)propanoylamino]-5-fluoro-1H-indole-2-carboxylate
CID 7493911
ethyl 3-[[2-(3,3-dimethylpiperidin-1-ium-1-yl)acetyl]amino]-5-methoxy-1H-indole-2-carboxylate chloride
CID 44657253
ethyl 3-[[2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]acetyl]amino]-5-fluoro-1H-indole-2-carboxylate
CID 2002434
ethyl 3-[2-(2,6-dimethylmorpholin-4-yl)propanoylamino]-5-fluoro-1H-indole-2-carboxylate
CID 4301589
ethyl 5-methoxy-3-[[2-(2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-2-ium-2-yl)acetyl]amino]-1H-indole-2-carboxylate
CID 6985611
methyl 3-[(2-chloroacetyl)amino]-5-fluoro-1H-indole-2-carboxylate
CID 934562
methyl 5-methyl-3-[(2-thiomorpholin-4-ium-4-ylacetyl)amino]-1H-indole-2-carboxylate
CID 7380780
2-O-ethyl 3-O-methyl 5-fluoro-1H-indole-2,3-dicarboxylate
CID 138980470
ethyl 3-ethyl-5-fluoro-1H-indole-2-carboxylate
CID 18986264
ethyl 4-[(2-morpholin-4-ium-4-ylacetyl)amino]benzoate
CID 7360402

Frequently Asked Questions

What is the IUPAC name of ethyl 5-fluoro-3-[(2-morpholin-4-ium-4-ylacetyl)amino]-1H-indole-2-carboxylate?
The IUPAC name of ethyl 5-fluoro-3-[(2-morpholin-4-ium-4-ylacetyl)amino]-1H-indole-2-carboxylate (CID 6944328) is ethyl 5-fluoro-3-[(2-morpholin-4-ium-4-ylacetyl)amino]-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 5-fluoro-3-[(2-morpholin-4-ium-4-ylacetyl)amino]-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 5-fluoro-3-[(2-morpholin-4-ium-4-ylacetyl)amino]-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)C[NH+]1CCOCC1.
What is the InChIKey of ethyl 5-fluoro-3-[(2-morpholin-4-ium-4-ylacetyl)amino]-1H-indole-2-carboxylate?
The InChIKey is HYVLPWQXDRFDIJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H20FN3O4/c1-2-25-17(23)16-15(12-9-11(18)3-4-13(12)19-16)20-14(22)10-21-5-7-24-8-6-21/h3-4,9,19H,2,5-8,10H2,1H3,(H,20,22)/p+1.
What are the key properties of ethyl 5-fluoro-3-[(2-morpholin-4-ium-4-ylacetyl)amino]-1H-indole-2-carboxylate?
ethyl 5-fluoro-3-[(2-morpholin-4-ium-4-ylacetyl)amino]-1H-indole-2-carboxylate has a molecular weight of 350.37 g/mol, XLogP of 0.34, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-fluoro-3-[(2-morpholin-4-ium-4-ylacetyl)amino]-1H-indole-2-carboxylate is sourced from PubChem (CID 6944328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).