ethyl 2-[7-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]heptoxy]acetate

C39H53F3N2O7 — CID 138693493

IUPACethyl 2-[7-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]heptoxy]acetate
SMILESCCOC(=O)COCCCC(CCCOc1cc(F)c([C@@H]2c3[nH]c4ccccc4c3C[C@@H](C)N2CC(C)(C)F)c(F)c1)OCC(=O)OC(C)(C)C
InChIInChI=1S/C39H53F3N2O7/c1-8-48-33(45)22-47-17-11-13-26(50-23-34(46)51-38(3,4)5)14-12-18-49-27-20-30(40)35(31(41)21-27)37-36-29(28-15-9-10-16-32(28)43-36)19-25(2)44(37)24-39(6,7)42/h9-10,15-16,20-21,25-26,37,43H,8,11-14,17-19,22-24H2,1-7H3/t25-,26?,37-/m1/s1
InChIKeyASUNZEXCBMGUPF-YIPYLMLXSA-N
MW718.85 g/mol
LogP7.78
Rot. Bonds18

About ethyl 2-[7-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]heptoxy]acetate

ethyl 2-[7-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]heptoxy]acetate (PubChem CID 138693493) has the molecular formula C39H53F3N2O7 and a molecular weight of 718.85 g/mol. Its IUPAC name is ethyl 2-[7-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]heptoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[7-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]heptoxy]acetate
PubChem CID138693493
Molecular FormulaC39H53F3N2O7
Molecular Weight718.85 g/mol
Exact Mass718.38
IUPAC Nameethyl 2-[7-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]heptoxy]acetate
SMILESCCOC(=O)COCCCC(CCCOc1cc(F)c([C@@H]2c3[nH]c4ccccc4c3C[C@@H](C)N2CC(C)(C)F)c(F)c1)OCC(=O)OC(C)(C)C
InChIInChI=1S/C39H53F3N2O7/c1-8-48-33(45)22-47-17-11-13-26(50-23-34(46)51-38(3,4)5)14-12-18-49-27-20-30(40)35(31(41)21-27)37-36-29(28-15-9-10-16-32(28)43-36)19-25(2)44(37)24-39(6,7)42/h9-10,15-16,20-21,25-26,37,43H,8,11-14,17-19,22-24H2,1-7H3/t25-,26?,37-/m1/s1
InChIKeyASUNZEXCBMGUPF-YIPYLMLXSA-N
XLogP7.78
TPSA99.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.85
LogP ≤ 57.78
H-Bond Donors ≤ 51
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-[7-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]heptoxy]acetate with MolForge

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Related Compounds

ethyl 2-[7-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-4-hydroxyheptoxy]acetate
CID 138693574
ethyl 2-[8-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]octoxy]acetate
CID 138693801
ethyl 2-[3-[3-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]propoxy]propoxy]acetate
CID 138693858
ethyl 2-[5-[3,5-difluoro-4-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]pentoxy]acetate
CID 138693834
ethyl 2-[3-[2-[3,5-difluoro-4-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethoxy]propoxy]acetate
CID 138693434
ethyl 2-[7-[3,5-difluoro-4-[(3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]heptoxy]acetate
CID 160705999
2-[3-[4-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]butoxy]propoxy]acetic acid
CID 138693719
ethyl 2-[2-[4-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]butoxy]ethoxy]-2,2-difluoroacetate
CID 138693390
ethyl 5-[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]phenoxy]ethylamino]ethylamino]pentanoate
CID 138726830
ethyl 2-[3-[[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]methyl]phenoxy]acetate
CID 138693412
methyl 10-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]decanoate
CID 138693749
2-[5-[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]phenoxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentoxy]acetic acid
CID 138693257

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[7-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]heptoxy]acetate?
The IUPAC name of ethyl 2-[7-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]heptoxy]acetate (CID 138693493) is ethyl 2-[7-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]heptoxy]acetate.
What is the SMILES notation for ethyl 2-[7-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]heptoxy]acetate?
The canonical SMILES for ethyl 2-[7-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]heptoxy]acetate is CCOC(=O)COCCCC(CCCOc1cc(F)c([C@@H]2c3[nH]c4ccccc4c3C[C@@H](C)N2CC(C)(C)F)c(F)c1)OCC(=O)OC(C)(C)C.
What is the InChIKey of ethyl 2-[7-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]heptoxy]acetate?
The InChIKey is ASUNZEXCBMGUPF-YIPYLMLXSA-N. The full InChI is InChI=1S/C39H53F3N2O7/c1-8-48-33(45)22-47-17-11-13-26(50-23-34(46)51-38(3,4)5)14-12-18-49-27-20-30(40)35(31(41)21-27)37-36-29(28-15-9-10-16-32(28)43-36)19-25(2)44(37)24-39(6,7)42/h9-10,15-16,20-21,25-26,37,43H,8,11-14,17-19,22-24H2,1-7H3/t25-,26?,37-/m1/s1.
What are the key properties of ethyl 2-[7-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]heptoxy]acetate?
ethyl 2-[7-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]heptoxy]acetate has a molecular weight of 718.85 g/mol, XLogP of 7.78, 18 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[7-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]heptoxy]acetate is sourced from PubChem (CID 138693493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).