ethyl 2-[2-[2-[2-[2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]anilino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]acetate

C34H44F3N3O7 — CID 138693333

IUPACethyl 2-[2-[2-[2-[2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]anilino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]acetate
SMILESCCOC(=O)COCCOCCOCCOCC(=O)Nc1cc(F)c([C@@H]2c3[nH]c4ccccc4c3C[C@@H](C)N2CC(C)(C)F)c(F)c1
InChIInChI=1S/C34H44F3N3O7/c1-5-47-30(42)20-46-15-13-44-11-10-43-12-14-45-19-29(41)38-23-17-26(35)31(27(36)18-23)33-32-25(24-8-6-7-9-28(24)39-32)16-22(2)40(33)21-34(3,4)37/h6-9,17-18,22,33,39H,5,10-16,19-21H2,1-4H3,(H,38,41)/t22-,33-/m1/s1
InChIKeyWAQUJDGOPQCTDZ-DHYKOVJISA-N
MW663.73 g/mol
LogP5.10
Rot. Bonds18

About ethyl 2-[2-[2-[2-[2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]anilino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]acetate

ethyl 2-[2-[2-[2-[2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]anilino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]acetate (PubChem CID 138693333) has the molecular formula C34H44F3N3O7 and a molecular weight of 663.73 g/mol. Its IUPAC name is ethyl 2-[2-[2-[2-[2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]anilino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[2-[2-[2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]anilino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]acetate
PubChem CID138693333
Molecular FormulaC34H44F3N3O7
Molecular Weight663.73 g/mol
Exact Mass663.31
IUPAC Nameethyl 2-[2-[2-[2-[2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]anilino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]acetate
SMILESCCOC(=O)COCCOCCOCCOCC(=O)Nc1cc(F)c([C@@H]2c3[nH]c4ccccc4c3C[C@@H](C)N2CC(C)(C)F)c(F)c1
InChIInChI=1S/C34H44F3N3O7/c1-5-47-30(42)20-46-15-13-44-11-10-43-12-14-45-19-29(41)38-23-17-26(35)31(27(36)18-23)33-32-25(24-8-6-7-9-28(24)39-32)16-22(2)40(33)21-34(3,4)37/h6-9,17-18,22,33,39H,5,10-16,19-21H2,1-4H3,(H,38,41)/t22-,33-/m1/s1
InChIKeyWAQUJDGOPQCTDZ-DHYKOVJISA-N
XLogP5.10
TPSA111.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.73
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethyl 2-[2-[2-[2-[2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]anilino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-[2-[2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]anilino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]acetate?
The IUPAC name of ethyl 2-[2-[2-[2-[2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]anilino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]acetate (CID 138693333) is ethyl 2-[2-[2-[2-[2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]anilino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]acetate.
What is the SMILES notation for ethyl 2-[2-[2-[2-[2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]anilino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]acetate?
The canonical SMILES for ethyl 2-[2-[2-[2-[2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]anilino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]acetate is CCOC(=O)COCCOCCOCCOCC(=O)Nc1cc(F)c([C@@H]2c3[nH]c4ccccc4c3C[C@@H](C)N2CC(C)(C)F)c(F)c1.
What is the InChIKey of ethyl 2-[2-[2-[2-[2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]anilino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]acetate?
The InChIKey is WAQUJDGOPQCTDZ-DHYKOVJISA-N. The full InChI is InChI=1S/C34H44F3N3O7/c1-5-47-30(42)20-46-15-13-44-11-10-43-12-14-45-19-29(41)38-23-17-26(35)31(27(36)18-23)33-32-25(24-8-6-7-9-28(24)39-32)16-22(2)40(33)21-34(3,4)37/h6-9,17-18,22,33,39H,5,10-16,19-21H2,1-4H3,(H,38,41)/t22-,33-/m1/s1.
What are the key properties of ethyl 2-[2-[2-[2-[2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]anilino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]acetate?
ethyl 2-[2-[2-[2-[2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]anilino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]acetate has a molecular weight of 663.73 g/mol, XLogP of 5.10, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[2-[2-[2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]anilino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]acetate is sourced from PubChem (CID 138693333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).