(E)-3-[5-fluoro-6-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-pyridinyl]prop-2-enoic acid

C24H25F2N3O2 — CID 166630318

About (E)-3-[5-fluoro-6-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-pyridinyl]prop-2-enoic acid

(E)-3-[5-fluoro-6-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-pyridinyl]prop-2-enoic acid (PubChem CID 166630318) has the molecular formula C24H25F2N3O2 and a molecular weight of 425.48 g/mol. Its IUPAC name is (E)-3-[5-fluoro-6-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[5-fluoro-6-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-pyridinyl]prop-2-enoic acid
• PubChem CID: 166630318
• Molecular Formula: C24H25F2N3O2
• Molecular Weight: 425.48 g/mol
• Exact Mass: 425.19
• IUPAC Name: (E)-3-[5-fluoro-6-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-pyridinyl]prop-2-enoic acid
• SMILES: C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ncc(/C=C/C(=O)O)cc2F)N1CC(C)(C)F
• InChI: InChI=1S/C24H25F2N3O2/c1-14-10-17-16-6-4-5-7-19(16)28-21(17)23(29(14)13-24(2,3)26)22-18(25)11-15(12-27-22)8-9-20(30)31/h4-9,11-12,14,23,28H,10,13H2,1-3H3,(H,30,31)/b9-8+/t14-,23+/m1/s1
• InChIKey: PRBCOKNVYAGTFE-YBWUJAAGSA-N
• XLogP: 4.88
• TPSA: 69.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.48
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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-[5-fluoro-6-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-pyridinyl]prop-2-enoic acid?

The IUPAC name of (E)-3-[5-fluoro-6-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-pyridinyl]prop-2-enoic acid (CID 166630318) is (E)-3-[5-fluoro-6-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-pyridinyl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[5-fluoro-6-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-pyridinyl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[5-fluoro-6-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-pyridinyl]prop-2-enoic acid is C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ncc(/C=C/C(=O)O)cc2F)N1CC(C)(C)F.

What is the InChIKey of (E)-3-[5-fluoro-6-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-pyridinyl]prop-2-enoic acid?

The InChIKey is PRBCOKNVYAGTFE-YBWUJAAGSA-N. The full InChI is InChI=1S/C24H25F2N3O2/c1-14-10-17-16-6-4-5-7-19(16)28-21(17)23(29(14)13-24(2,3)26)22-18(25)11-15(12-27-22)8-9-20(30)31/h4-9,11-12,14,23,28H,10,13H2,1-3H3,(H,30,31)/b9-8+/t14-,23+/m1/s1.

What are the key properties of (E)-3-[5-fluoro-6-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-pyridinyl]prop-2-enoic acid?

(E)-3-[5-fluoro-6-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-pyridinyl]prop-2-enoic acid has a molecular weight of 425.48 g/mol, XLogP of 4.88, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[5-fluoro-6-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 166630318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).