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

C25H27FN2O2 — CID 86342651

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

(E)-3-[4-[(1R,3R)-2-[(2S)-3-fluoro-2-methylpropyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid (PubChem CID 86342651) has the molecular formula C25H27FN2O2 and a molecular weight of 406.50 g/mol. Its IUPAC name is (E)-3-[4-[(1R,3R)-2-[(2S)-3-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-[4-[(1R,3R)-2-[(2S)-3-fluoro-2-methylpropyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid
• PubChem CID: 86342651
• Molecular Formula: C25H27FN2O2
• Molecular Weight: 406.50 g/mol
• Exact Mass: 406.21
• IUPAC Name: (E)-3-[4-[(1R,3R)-2-[(2S)-3-fluoro-2-methylpropyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid
• SMILES: C[C@H](CF)CN1[C@H](c2ccc(/C=C/C(=O)O)cc2)c2[nH]c3ccccc3c2C[C@H]1C
• InChI: InChI=1S/C25H27FN2O2/c1-16(14-26)15-28-17(2)13-21-20-5-3-4-6-22(20)27-24(21)25(28)19-10-7-18(8-11-19)9-12-23(29)30/h3-12,16-17,25,27H,13-15H2,1-2H3,(H,29,30)/b12-9+/t16-,17-,25-/m1/s1
• InChIKey: CLDCRFJRMORRTI-IEGMAYJBSA-N
• XLogP: 5.21
• TPSA: 56.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	406.50
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(1R,3R)-2-[(2S)-3-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-[4-[(1R,3R)-2-[(2S)-3-fluoro-2-methylpropyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid (CID 86342651) is (E)-3-[4-[(1R,3R)-2-[(2S)-3-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-[4-[(1R,3R)-2-[(2S)-3-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-[4-[(1R,3R)-2-[(2S)-3-fluoro-2-methylpropyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid is C[C@H](CF)CN1[C@H](c2ccc(/C=C/C(=O)O)cc2)c2[nH]c3ccccc3c2C[C@H]1C.

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

The InChIKey is CLDCRFJRMORRTI-IEGMAYJBSA-N. The full InChI is InChI=1S/C25H27FN2O2/c1-16(14-26)15-28-17(2)13-21-20-5-3-4-6-22(20)27-24(21)25(28)19-10-7-18(8-11-19)9-12-23(29)30/h3-12,16-17,25,27H,13-15H2,1-2H3,(H,29,30)/b12-9+/t16-,17-,25-/m1/s1.

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

(E)-3-[4-[(1R,3R)-2-[(2S)-3-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 406.50 g/mol, XLogP of 5.21, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[(1R,3R)-2-[(2S)-3-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 86342651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).