4-[3-fluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methoxyphenyl]benzoic acid

C30H30F2N2O3 — CID 135234626

About 4-[3-fluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methoxyphenyl]benzoic acid

4-[3-fluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methoxyphenyl]benzoic acid (PubChem CID 135234626) has the molecular formula C30H30F2N2O3 and a molecular weight of 504.58 g/mol. Its IUPAC name is 4-[3-fluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methoxyphenyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[3-fluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methoxyphenyl]benzoic acid
• PubChem CID: 135234626
• Molecular Formula: C30H30F2N2O3
• Molecular Weight: 504.58 g/mol
• Exact Mass: 504.22
• IUPAC Name: 4-[3-fluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methoxyphenyl]benzoic acid
• SMILES: COc1cc(-c2ccc(C(=O)O)cc2)cc(F)c1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1CC(C)(C)F
• InChI: InChI=1S/C30H30F2N2O3/c1-17-13-22-21-7-5-6-8-24(21)33-27(22)28(34(17)16-30(2,3)32)26-23(31)14-20(15-25(26)37-4)18-9-11-19(12-10-18)29(35)36/h5-12,14-15,17,28,33H,13,16H2,1-4H3,(H,35,36)/t17-,28-/m1/s1
• InChIKey: UHWRGBXGFZNMKY-JYRCXFKTSA-N
• XLogP: 6.76
• TPSA: 65.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.58
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methoxyphenyl]benzoic acid?

The IUPAC name of 4-[3-fluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methoxyphenyl]benzoic acid (CID 135234626) is 4-[3-fluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methoxyphenyl]benzoic acid.

What is the SMILES notation for 4-[3-fluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methoxyphenyl]benzoic acid?

The canonical SMILES for 4-[3-fluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methoxyphenyl]benzoic acid is COc1cc(-c2ccc(C(=O)O)cc2)cc(F)c1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1CC(C)(C)F.

What is the InChIKey of 4-[3-fluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methoxyphenyl]benzoic acid?

The InChIKey is UHWRGBXGFZNMKY-JYRCXFKTSA-N. The full InChI is InChI=1S/C30H30F2N2O3/c1-17-13-22-21-7-5-6-8-24(21)33-27(22)28(34(17)16-30(2,3)32)26-23(31)14-20(15-25(26)37-4)18-9-11-19(12-10-18)29(35)36/h5-12,14-15,17,28,33H,13,16H2,1-4H3,(H,35,36)/t17-,28-/m1/s1.

What are the key properties of 4-[3-fluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methoxyphenyl]benzoic acid?

4-[3-fluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methoxyphenyl]benzoic acid has a molecular weight of 504.58 g/mol, XLogP of 6.76, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-fluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methoxyphenyl]benzoic acid is sourced from PubChem (CID 135234626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).