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

C33H45F3N4O3 — CID 138726830

IUPACethyl 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
SMILESCCOC(=O)CCCCNCCNCCOc1cc(F)c([C@@H]2c3[nH]c4ccccc4c3C[C@@H](C)N2CC(C)(C)F)c(F)c1
InChIInChI=1S/C33H45F3N4O3/c1-5-42-29(41)12-8-9-13-37-14-15-38-16-17-43-23-19-26(34)30(27(35)20-23)32-31-25(24-10-6-7-11-28(24)39-31)18-22(2)40(32)21-33(3,4)36/h6-7,10-11,19-20,22,32,37-39H,5,8-9,12-18,21H2,1-4H3/t22-,32-/m1/s1
InChIKeyHMASWINWFBLOKA-APYJYERMSA-N
MW602.74 g/mol
LogP5.82
Rot. Bonds16

About 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

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 (PubChem CID 138726830) has the molecular formula C33H45F3N4O3 and a molecular weight of 602.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID138726830
Molecular FormulaC33H45F3N4O3
Molecular Weight602.74 g/mol
Exact Mass602.34
IUPAC Nameethyl 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
SMILESCCOC(=O)CCCCNCCNCCOc1cc(F)c([C@@H]2c3[nH]c4ccccc4c3C[C@@H](C)N2CC(C)(C)F)c(F)c1
InChIInChI=1S/C33H45F3N4O3/c1-5-42-29(41)12-8-9-13-37-14-15-38-16-17-43-23-19-26(34)30(27(35)20-23)32-31-25(24-10-6-7-11-28(24)39-31)18-22(2)40(32)21-33(3,4)36/h6-7,10-11,19-20,22,32,37-39H,5,8-9,12-18,21H2,1-4H3/t22-,32-/m1/s1
InChIKeyHMASWINWFBLOKA-APYJYERMSA-N
XLogP5.82
TPSA78.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.74
LogP ≤ 55.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
N-[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]-3,3-difluoropropan-1-amine
CID 134199609
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-[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
N-[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]prop-2-enamide
CID 151368805
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
2-[6-[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]hexoxy]-2,2-difluoroacetic acid
CID 138693311
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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)CCCCNCCNCCOc1cc(F)c([C@@H]2c3[nH]c4ccccc4c3C[C@@H](C)N2CC(C)(C)F)c(F)c1.
What is the InChIKey of 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?
The InChIKey is HMASWINWFBLOKA-APYJYERMSA-N. The full InChI is InChI=1S/C33H45F3N4O3/c1-5-42-29(41)12-8-9-13-37-14-15-38-16-17-43-23-19-26(34)30(27(35)20-23)32-31-25(24-10-6-7-11-28(24)39-31)18-22(2)40(32)21-33(3,4)36/h6-7,10-11,19-20,22,32,37-39H,5,8-9,12-18,21H2,1-4H3/t22-,32-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 602.74 g/mol, XLogP of 5.82, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 138726830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).