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

C31H39F3N2O5 — CID 138693719

IUPAC2-[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
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(OCCCCOCCCOCC(=O)O)cc2F)N1CC(C)(C)F
InChIInChI=1S/C31H39F3N2O5/c1-20-15-23-22-9-4-5-10-26(22)35-29(23)30(36(20)19-31(2,3)34)28-24(32)16-21(17-25(28)33)41-14-7-6-11-39-12-8-13-40-18-27(37)38/h4-5,9-10,16-17,20,30,35H,6-8,11-15,18-19H2,1-3H3,(H,37,38)/t20-,30-/m1/s1
InChIKeyCUJJVHYKLWTYRI-PRAQEBQASA-N
MW576.66 g/mol
LogP6.20
Rot. Bonds15

About 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

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 (PubChem CID 138693719) has the molecular formula C31H39F3N2O5 and a molecular weight of 576.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID138693719
Molecular FormulaC31H39F3N2O5
Molecular Weight576.66 g/mol
Exact Mass576.28
IUPAC Name2-[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
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(OCCCCOCCCOCC(=O)O)cc2F)N1CC(C)(C)F
InChIInChI=1S/C31H39F3N2O5/c1-20-15-23-22-9-4-5-10-26(22)35-29(23)30(36(20)19-31(2,3)34)28-24(32)16-21(17-25(28)33)41-14-7-6-11-39-12-8-13-40-18-27(37)38/h4-5,9-10,16-17,20,30,35H,6-8,11-15,18-19H2,1-3H3,(H,37,38)/t20-,30-/m1/s1
InChIKeyCUJJVHYKLWTYRI-PRAQEBQASA-N
XLogP6.20
TPSA84.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.66
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(OCCCCOCCCOCC(=O)O)cc2F)N1CC(C)(C)F.
What is the InChIKey of 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?
The InChIKey is CUJJVHYKLWTYRI-PRAQEBQASA-N. The full InChI is InChI=1S/C31H39F3N2O5/c1-20-15-23-22-9-4-5-10-26(22)35-29(23)30(36(20)19-31(2,3)34)28-24(32)16-21(17-25(28)33)41-14-7-6-11-39-12-8-13-40-18-27(37)38/h4-5,9-10,16-17,20,30,35H,6-8,11-15,18-19H2,1-3H3,(H,37,38)/t20-,30-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 576.66 g/mol, XLogP of 6.20, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 138693719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).