4-[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]methyl]-3-pyridinyl]butanoic acid

C32H34F3N3O3 — CID 138693776

IUPAC4-[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]methyl]-3-pyridinyl]butanoic acid
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(OCc3ccc(CCCC(=O)O)cn3)cc2F)N1CC(C)(C)F
InChIInChI=1S/C32H34F3N3O3/c1-19-13-24-23-8-4-5-9-27(23)37-30(24)31(38(19)18-32(2,3)35)29-25(33)14-22(15-26(29)34)41-17-21-12-11-20(16-36-21)7-6-10-28(39)40/h4-5,8-9,11-12,14-16,19,31,37H,6-7,10,13,17-18H2,1-3H3,(H,39,40)/t19-,31-/m1/s1
InChIKeyOTUNINQMFUTKFD-FZYZMVIOSA-N
MW565.64 g/mol
LogP6.91
Rot. Bonds10

About 4-[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]methyl]-3-pyridinyl]butanoic acid

4-[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]methyl]-3-pyridinyl]butanoic acid (PubChem CID 138693776) has the molecular formula C32H34F3N3O3 and a molecular weight of 565.64 g/mol. Its IUPAC name is 4-[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]methyl]-3-pyridinyl]butanoic acid.

Molecular Properties

Compound Name4-[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]methyl]-3-pyridinyl]butanoic acid
PubChem CID138693776
Molecular FormulaC32H34F3N3O3
Molecular Weight565.64 g/mol
Exact Mass565.26
IUPAC Name4-[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]methyl]-3-pyridinyl]butanoic acid
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(OCc3ccc(CCCC(=O)O)cn3)cc2F)N1CC(C)(C)F
InChIInChI=1S/C32H34F3N3O3/c1-19-13-24-23-8-4-5-9-27(23)37-30(24)31(38(19)18-32(2,3)35)29-25(33)14-22(15-26(29)34)41-17-21-12-11-20(16-36-21)7-6-10-28(39)40/h4-5,8-9,11-12,14-16,19,31,37H,6-7,10,13,17-18H2,1-3H3,(H,39,40)/t19-,31-/m1/s1
InChIKeyOTUNINQMFUTKFD-FZYZMVIOSA-N
XLogP6.91
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.64
LogP ≤ 56.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[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]methyl]-3-pyridinyl]butanoic acid?
The IUPAC name of 4-[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]methyl]-3-pyridinyl]butanoic acid (CID 138693776) is 4-[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]methyl]-3-pyridinyl]butanoic acid.
What is the SMILES notation for 4-[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]methyl]-3-pyridinyl]butanoic acid?
The canonical SMILES for 4-[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]methyl]-3-pyridinyl]butanoic acid is C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(OCc3ccc(CCCC(=O)O)cn3)cc2F)N1CC(C)(C)F.
What is the InChIKey of 4-[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]methyl]-3-pyridinyl]butanoic acid?
The InChIKey is OTUNINQMFUTKFD-FZYZMVIOSA-N. The full InChI is InChI=1S/C32H34F3N3O3/c1-19-13-24-23-8-4-5-9-27(23)37-30(24)31(38(19)18-32(2,3)35)29-25(33)14-22(15-26(29)34)41-17-21-12-11-20(16-36-21)7-6-10-28(39)40/h4-5,8-9,11-12,14-16,19,31,37H,6-7,10,13,17-18H2,1-3H3,(H,39,40)/t19-,31-/m1/s1.
What are the key properties of 4-[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]methyl]-3-pyridinyl]butanoic acid?
4-[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]methyl]-3-pyridinyl]butanoic acid has a molecular weight of 565.64 g/mol, XLogP of 6.91, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[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]methyl]-3-pyridinyl]butanoic acid is sourced from PubChem (CID 138693776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).