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

C26H26F2N2O2 — CID 130330738

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

(E)-3-[3,5-difluoro-4-[(1R,3R)-3-methyl-2-[(1-methylcyclopropyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid (PubChem CID 130330738) has the molecular formula C26H26F2N2O2 and a molecular weight of 436.50 g/mol. Its IUPAC name is (E)-3-[3,5-difluoro-4-[(1R,3R)-3-methyl-2-[(1-methylcyclopropyl)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-[(1R,3R)-3-methyl-2-[(1-methylcyclopropyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid
• PubChem CID: 130330738
• Molecular Formula: C26H26F2N2O2
• Molecular Weight: 436.50 g/mol
• Exact Mass: 436.20
• IUPAC Name: (E)-3-[3,5-difluoro-4-[(1R,3R)-3-methyl-2-[(1-methylcyclopropyl)methyl]-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=C/C(=O)O)cc2F)N1CC1(C)CC1
• InChI: InChI=1S/C26H26F2N2O2/c1-15-11-18-17-5-3-4-6-21(17)29-24(18)25(30(15)14-26(2)9-10-26)23-19(27)12-16(13-20(23)28)7-8-22(31)32/h3-8,12-13,15,25,29H,9-11,14H2,1-2H3,(H,31,32)/b8-7+/t15-,25-/m1/s1
• InChIKey: UHFULUNDAVXGHM-IKYCUZHVSA-N
• XLogP: 5.68
• TPSA: 56.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.50
LogP ≤ 5	5.68
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-[3,5-difluoro-4-[(1R,3R)-3-methyl-2-[(1-methylcyclopropyl)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-[(1R,3R)-3-methyl-2-[(1-methylcyclopropyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid (CID 130330738) is (E)-3-[3,5-difluoro-4-[(1R,3R)-3-methyl-2-[(1-methylcyclopropyl)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-[(1R,3R)-3-methyl-2-[(1-methylcyclopropyl)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-[(1R,3R)-3-methyl-2-[(1-methylcyclopropyl)methyl]-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=C/C(=O)O)cc2F)N1CC1(C)CC1.

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

The InChIKey is UHFULUNDAVXGHM-IKYCUZHVSA-N. The full InChI is InChI=1S/C26H26F2N2O2/c1-15-11-18-17-5-3-4-6-21(17)29-24(18)25(30(15)14-26(2)9-10-26)23-19(27)12-16(13-20(23)28)7-8-22(31)32/h3-8,12-13,15,25,29H,9-11,14H2,1-2H3,(H,31,32)/b8-7+/t15-,25-/m1/s1.

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

(E)-3-[3,5-difluoro-4-[(1R,3R)-3-methyl-2-[(1-methylcyclopropyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid has a molecular weight of 436.50 g/mol, XLogP of 5.68, 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-[(1R,3R)-3-methyl-2-[(1-methylcyclopropyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 130330738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).