ethyl 2-[[7-fluoro-1'-(2-phenoxyethyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-pyrrolidine]-2-carbonyl]amino]acetate;2,2,2-trifluoroacetic acid

C29H32F4N4O6 — CID 160601589

IUPACethyl 2-[[7-fluoro-1'-(2-phenoxyethyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-pyrrolidine]-2-carbonyl]amino]acetate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)CNC(=O)N1CCc2c([nH]c3cc(F)ccc23)C12CCN(CCOc1ccccc1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C27H31FN4O4.C2HF3O2/c1-2-35-24(33)17-29-26(34)32-12-10-22-21-9-8-19(28)16-23(21)30-25(22)27(32)11-13-31(18-27)14-15-36-20-6-4-3-5-7-20;3-2(4,5)1(6)7/h3-9,16,30H,2,10-15,17-18H2,1H3,(H,29,34);(H,6,7)
InChIKeyREIQAIPPBCOEIY-UHFFFAOYSA-N
MW608.59 g/mol
LogP4.05
Rot. Bonds7

About ethyl 2-[[7-fluoro-1'-(2-phenoxyethyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-pyrrolidine]-2-carbonyl]amino]acetate;2,2,2-trifluoroacetic acid

ethyl 2-[[7-fluoro-1'-(2-phenoxyethyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-pyrrolidine]-2-carbonyl]amino]acetate;2,2,2-trifluoroacetic acid (PubChem CID 160601589) has the molecular formula C29H32F4N4O6 and a molecular weight of 608.59 g/mol. Its IUPAC name is ethyl 2-[[7-fluoro-1'-(2-phenoxyethyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-pyrrolidine]-2-carbonyl]amino]acetate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nameethyl 2-[[7-fluoro-1'-(2-phenoxyethyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-pyrrolidine]-2-carbonyl]amino]acetate;2,2,2-trifluoroacetic acid
PubChem CID160601589
Molecular FormulaC29H32F4N4O6
Molecular Weight608.59 g/mol
Exact Mass608.23
IUPAC Nameethyl 2-[[7-fluoro-1'-(2-phenoxyethyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-pyrrolidine]-2-carbonyl]amino]acetate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)CNC(=O)N1CCc2c([nH]c3cc(F)ccc23)C12CCN(CCOc1ccccc1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C27H31FN4O4.C2HF3O2/c1-2-35-24(33)17-29-26(34)32-12-10-22-21-9-8-19(28)16-23(21)30-25(22)27(32)11-13-31(18-27)14-15-36-20-6-4-3-5-7-20;3-2(4,5)1(6)7/h3-9,16,30H,2,10-15,17-18H2,1H3,(H,29,34);(H,6,7)
InChIKeyREIQAIPPBCOEIY-UHFFFAOYSA-N
XLogP4.05
TPSA124.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.59
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[[7-fluoro-1'-(2-phenoxyethyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-pyrrolidine]-2-carbonyl]amino]acetate;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[7-fluoro-1'-(2-phenoxyethyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-pyrrolidine]-2-carbonyl]amino]acetate;2,2,2-trifluoroacetic acid?
The IUPAC name of ethyl 2-[[7-fluoro-1'-(2-phenoxyethyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-pyrrolidine]-2-carbonyl]amino]acetate;2,2,2-trifluoroacetic acid (CID 160601589) is ethyl 2-[[7-fluoro-1'-(2-phenoxyethyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-pyrrolidine]-2-carbonyl]amino]acetate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for ethyl 2-[[7-fluoro-1'-(2-phenoxyethyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-pyrrolidine]-2-carbonyl]amino]acetate;2,2,2-trifluoroacetic acid?
The canonical SMILES for ethyl 2-[[7-fluoro-1'-(2-phenoxyethyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-pyrrolidine]-2-carbonyl]amino]acetate;2,2,2-trifluoroacetic acid is CCOC(=O)CNC(=O)N1CCc2c([nH]c3cc(F)ccc23)C12CCN(CCOc1ccccc1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of ethyl 2-[[7-fluoro-1'-(2-phenoxyethyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-pyrrolidine]-2-carbonyl]amino]acetate;2,2,2-trifluoroacetic acid?
The InChIKey is REIQAIPPBCOEIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN4O4.C2HF3O2/c1-2-35-24(33)17-29-26(34)32-12-10-22-21-9-8-19(28)16-23(21)30-25(22)27(32)11-13-31(18-27)14-15-36-20-6-4-3-5-7-20;3-2(4,5)1(6)7/h3-9,16,30H,2,10-15,17-18H2,1H3,(H,29,34);(H,6,7).
What are the key properties of ethyl 2-[[7-fluoro-1'-(2-phenoxyethyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-pyrrolidine]-2-carbonyl]amino]acetate;2,2,2-trifluoroacetic acid?
ethyl 2-[[7-fluoro-1'-(2-phenoxyethyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-pyrrolidine]-2-carbonyl]amino]acetate;2,2,2-trifluoroacetic acid has a molecular weight of 608.59 g/mol, XLogP of 4.05, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[7-fluoro-1'-(2-phenoxyethyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-pyrrolidine]-2-carbonyl]amino]acetate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 160601589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).