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

C36H48F3N3O6 — CID 138693257

IUPAC2-[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
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(OCCN(CCCCCOCC(=O)O)C(=O)OC(C)(C)C)cc2F)N1CC(C)(C)F
InChIInChI=1S/C36H48F3N3O6/c1-23-18-26-25-12-8-9-13-29(25)40-32(26)33(42(23)22-36(5,6)39)31-27(37)19-24(20-28(31)38)47-17-15-41(34(45)48-35(2,3)4)14-10-7-11-16-46-21-30(43)44/h8-9,12-13,19-20,23,33,40H,7,10-11,14-18,21-22H2,1-6H3,(H,43,44)/t23-,33-/m1/s1
InChIKeyWFTCBOJAWCBWBA-PVAZPRTOSA-N
MW675.79 g/mol
LogP7.42
Rot. Bonds15

About 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

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 (PubChem CID 138693257) has the molecular formula C36H48F3N3O6 and a molecular weight of 675.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID138693257
Molecular FormulaC36H48F3N3O6
Molecular Weight675.79 g/mol
Exact Mass675.35
IUPAC Name2-[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
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(OCCN(CCCCCOCC(=O)O)C(=O)OC(C)(C)C)cc2F)N1CC(C)(C)F
InChIInChI=1S/C36H48F3N3O6/c1-23-18-26-25-12-8-9-13-29(25)40-32(26)33(42(23)22-36(5,6)39)31-27(37)19-24(20-28(31)38)47-17-15-41(34(45)48-35(2,3)4)14-10-7-11-16-46-21-30(43)44/h8-9,12-13,19-20,23,33,40H,7,10-11,14-18,21-22H2,1-6H3,(H,43,44)/t23-,33-/m1/s1
InChIKeyWFTCBOJAWCBWBA-PVAZPRTOSA-N
XLogP7.42
TPSA104.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.79
LogP ≤ 57.42
H-Bond Donors ≤ 52
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 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 with MolForge

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Related Compounds

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
2-[2-[4-[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]piperazin-1-yl]ethoxy]acetic acid
CID 138693199
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
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-[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-[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
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
4-[4-[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]propyl]piperazin-1-yl]butanoic acid
CID 138693591
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-[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-[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
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]methyl]cyclohexane-1-carboxylic acid
CID 174216942

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(OCCN(CCCCCOCC(=O)O)C(=O)OC(C)(C)C)cc2F)N1CC(C)(C)F.
What is the InChIKey of 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?
The InChIKey is WFTCBOJAWCBWBA-PVAZPRTOSA-N. The full InChI is InChI=1S/C36H48F3N3O6/c1-23-18-26-25-12-8-9-13-29(25)40-32(26)33(42(23)22-36(5,6)39)31-27(37)19-24(20-28(31)38)47-17-15-41(34(45)48-35(2,3)4)14-10-7-11-16-46-21-30(43)44/h8-9,12-13,19-20,23,33,40H,7,10-11,14-18,21-22H2,1-6H3,(H,43,44)/t23-,33-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 675.79 g/mol, XLogP of 7.42, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 138693257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).