3-[3,5-difluoro-4-[(1R,3R)-3-methyl-2-(oxan-4-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid

C26H26F2N2O3 — CID 175880913

About 3-[3,5-difluoro-4-[(1R,3R)-3-methyl-2-(oxan-4-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid

3-[3,5-difluoro-4-[(1R,3R)-3-methyl-2-(oxan-4-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid (PubChem CID 175880913) has the molecular formula C26H26F2N2O3 and a molecular weight of 452.50 g/mol. Its IUPAC name is 3-[3,5-difluoro-4-[(1R,3R)-3-methyl-2-(oxan-4-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: 3-[3,5-difluoro-4-[(1R,3R)-3-methyl-2-(oxan-4-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid
• PubChem CID: 175880913
• Molecular Formula: C26H26F2N2O3
• Molecular Weight: 452.50 g/mol
• Exact Mass: 452.19
• IUPAC Name: 3-[3,5-difluoro-4-[(1R,3R)-3-methyl-2-(oxan-4-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid
• SMILES: C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(C=CC(=O)O)cc2F)N1C1CCOCC1
• InChI: InChI=1S/C26H26F2N2O3/c1-15-12-19-18-4-2-3-5-22(18)29-25(19)26(30(15)17-8-10-33-11-9-17)24-20(27)13-16(14-21(24)28)6-7-23(31)32/h2-7,13-15,17,26,29H,8-12H2,1H3,(H,31,32)/t15-,26-/m1/s1
• InChIKey: WPZPXTYQSYNBQJ-PVPMGCCUSA-N
• XLogP: 5.06
• TPSA: 65.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.50
LogP ≤ 5	5.06
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 3-[3,5-difluoro-4-[(1R,3R)-3-methyl-2-(oxan-4-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid?

The IUPAC name of 3-[3,5-difluoro-4-[(1R,3R)-3-methyl-2-(oxan-4-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid (CID 175880913) is 3-[3,5-difluoro-4-[(1R,3R)-3-methyl-2-(oxan-4-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid.

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

The canonical SMILES for 3-[3,5-difluoro-4-[(1R,3R)-3-methyl-2-(oxan-4-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid is C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(C=CC(=O)O)cc2F)N1C1CCOCC1.

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

The InChIKey is WPZPXTYQSYNBQJ-PVPMGCCUSA-N. The full InChI is InChI=1S/C26H26F2N2O3/c1-15-12-19-18-4-2-3-5-22(18)29-25(19)26(30(15)17-8-10-33-11-9-17)24-20(27)13-16(14-21(24)28)6-7-23(31)32/h2-7,13-15,17,26,29H,8-12H2,1H3,(H,31,32)/t15-,26-/m1/s1.

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

3-[3,5-difluoro-4-[(1R,3R)-3-methyl-2-(oxan-4-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid has a molecular weight of 452.50 g/mol, XLogP of 5.06, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3,5-difluoro-4-[(1R,3R)-3-methyl-2-(oxan-4-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 175880913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).