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]acetic acid

C32H40F3N3O7 — CID 138693908

IUPAC2-[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]acetic acid
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(NC(=O)COCCOCCOCCOCC(=O)O)cc2F)N1CC(C)(C)F
InChIInChI=1S/C32H40F3N3O7/c1-20-14-23-22-6-4-5-7-26(22)37-30(23)31(38(20)19-32(2,3)35)29-24(33)15-21(16-25(29)34)36-27(39)17-44-12-10-42-8-9-43-11-13-45-18-28(40)41/h4-7,15-16,20,31,37H,8-14,17-19H2,1-3H3,(H,36,39)(H,40,41)/t20-,31-/m1/s1
InChIKeyKVCXTDOKMXPSBJ-PLTNMMHCSA-N
MW635.68 g/mol
LogP4.62
Rot. Bonds17

About 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]acetic acid

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]acetic acid (PubChem CID 138693908) has the molecular formula C32H40F3N3O7 and a molecular weight of 635.68 g/mol. Its IUPAC name is 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]acetic acid.

Molecular Properties

Compound Name2-[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]acetic acid
PubChem CID138693908
Molecular FormulaC32H40F3N3O7
Molecular Weight635.68 g/mol
Exact Mass635.28
IUPAC Name2-[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]acetic acid
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(NC(=O)COCCOCCOCCOCC(=O)O)cc2F)N1CC(C)(C)F
InChIInChI=1S/C32H40F3N3O7/c1-20-14-23-22-6-4-5-7-26(22)37-30(23)31(38(20)19-32(2,3)35)29-24(33)15-21(16-25(29)34)36-27(39)17-44-12-10-42-8-9-43-11-13-45-18-28(40)41/h4-7,15-16,20,31,37H,8-14,17-19H2,1-3H3,(H,36,39)(H,40,41)/t20-,31-/m1/s1
InChIKeyKVCXTDOKMXPSBJ-PLTNMMHCSA-N
XLogP4.62
TPSA122.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.68
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]acetic acid?
The IUPAC name of 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]acetic acid (CID 138693908) is 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]acetic acid.
What is the SMILES notation for 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]acetic acid?
The canonical SMILES for 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]acetic acid is C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(NC(=O)COCCOCCOCCOCC(=O)O)cc2F)N1CC(C)(C)F.
What is the InChIKey of 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]acetic acid?
The InChIKey is KVCXTDOKMXPSBJ-PLTNMMHCSA-N. The full InChI is InChI=1S/C32H40F3N3O7/c1-20-14-23-22-6-4-5-7-26(22)37-30(23)31(38(20)19-32(2,3)35)29-24(33)15-21(16-25(29)34)36-27(39)17-44-12-10-42-8-9-43-11-13-45-18-28(40)41/h4-7,15-16,20,31,37H,8-14,17-19H2,1-3H3,(H,36,39)(H,40,41)/t20-,31-/m1/s1.
What are the key properties of 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]acetic acid?
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]acetic acid has a molecular weight of 635.68 g/mol, XLogP of 4.62, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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]acetic acid is sourced from PubChem (CID 138693908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).