(E)-3-[3,5-difluoro-4-[(1S)-5-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid

C25H24F4N2O2 — CID 145309079

About (E)-3-[3,5-difluoro-4-[(1S)-5-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid

(E)-3-[3,5-difluoro-4-[(1S)-5-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid (PubChem CID 145309079) has the molecular formula C25H24F4N2O2 and a molecular weight of 460.47 g/mol. Its IUPAC name is (E)-3-[3,5-difluoro-4-[(1S)-5-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[3,5-difluoro-4-[(1S)-5-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid
• PubChem CID: 145309079
• Molecular Formula: C25H24F4N2O2
• Molecular Weight: 460.47 g/mol
• Exact Mass: 460.18
• IUPAC Name: (E)-3-[3,5-difluoro-4-[(1S)-5-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid
• SMILES: CC1Cc2c([nH]c3cccc(F)c23)[C@H](c2c(F)cc(/C=C/C(=O)O)cc2F)N1CC(C)(C)F
• InChI: InChI=1S/C25H24F4N2O2/c1-13-9-15-21-16(26)5-4-6-19(21)30-23(15)24(31(13)12-25(2,3)29)22-17(27)10-14(11-18(22)28)7-8-20(32)33/h4-8,10-11,13,24,30H,9,12H2,1-3H3,(H,32,33)/b8-7+/t13?,24-/m0/s1
• InChIKey: YEXPBMOTKRZKGQ-XAJWUJCRSA-N
• XLogP: 5.77
• TPSA: 56.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.47
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3,5-difluoro-4-[(1S)-5-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid?

The IUPAC name of (E)-3-[3,5-difluoro-4-[(1S)-5-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid (CID 145309079) is (E)-3-[3,5-difluoro-4-[(1S)-5-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[3,5-difluoro-4-[(1S)-5-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[3,5-difluoro-4-[(1S)-5-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid is CC1Cc2c([nH]c3cccc(F)c23)[C@H](c2c(F)cc(/C=C/C(=O)O)cc2F)N1CC(C)(C)F.

What is the InChIKey of (E)-3-[3,5-difluoro-4-[(1S)-5-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid?

The InChIKey is YEXPBMOTKRZKGQ-XAJWUJCRSA-N. The full InChI is InChI=1S/C25H24F4N2O2/c1-13-9-15-21-16(26)5-4-6-19(21)30-23(15)24(31(13)12-25(2,3)29)22-17(27)10-14(11-18(22)28)7-8-20(32)33/h4-8,10-11,13,24,30H,9,12H2,1-3H3,(H,32,33)/b8-7+/t13?,24-/m0/s1.

What are the key properties of (E)-3-[3,5-difluoro-4-[(1S)-5-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid?

(E)-3-[3,5-difluoro-4-[(1S)-5-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid has a molecular weight of 460.47 g/mol, XLogP of 5.77, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3,5-difluoro-4-[(1S)-5-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 145309079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).