2-[4-[2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-carbonyl]phenoxy]acetic acid

C33H34FN3O6 — CID 142475560

About 2-[4-[2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-carbonyl]phenoxy]acetic acid

2-[4-[2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-carbonyl]phenoxy]acetic acid (PubChem CID 142475560) has the molecular formula C33H34FN3O6 and a molecular weight of 587.65 g/mol. Its IUPAC name is 2-[4-[2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-carbonyl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-carbonyl]phenoxy]acetic acid
• PubChem CID: 142475560
• Molecular Formula: C33H34FN3O6
• Molecular Weight: 587.65 g/mol
• Exact Mass: 587.24
• IUPAC Name: 2-[4-[2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-carbonyl]phenoxy]acetic acid
• SMILES: COc1ccc2c3c([nH]c2c1)C(CO)N(Cc1ccccc1F)CC31CCN(C(=O)c2ccc(OCC(=O)O)cc2)CC1
• InChI: InChI=1S/C33H34FN3O6/c1-42-24-10-11-25-27(16-24)35-31-28(18-38)37(17-22-4-2-3-5-26(22)34)20-33(30(25)31)12-14-36(15-13-33)32(41)21-6-8-23(9-7-21)43-19-29(39)40/h2-11,16,28,35,38H,12-15,17-20H2,1H3,(H,39,40)
• InChIKey: FIRURXYNXUBFDL-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 115.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.65
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-carbonyl]phenoxy]acetic acid?

The IUPAC name of 2-[4-[2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-carbonyl]phenoxy]acetic acid (CID 142475560) is 2-[4-[2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-carbonyl]phenoxy]acetic acid.

What is the SMILES notation for 2-[4-[2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-carbonyl]phenoxy]acetic acid?

The canonical SMILES for 2-[4-[2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-carbonyl]phenoxy]acetic acid is COc1ccc2c3c([nH]c2c1)C(CO)N(Cc1ccccc1F)CC31CCN(C(=O)c2ccc(OCC(=O)O)cc2)CC1.

What is the InChIKey of 2-[4-[2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-carbonyl]phenoxy]acetic acid?

The InChIKey is FIRURXYNXUBFDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34FN3O6/c1-42-24-10-11-25-27(16-24)35-31-28(18-38)37(17-22-4-2-3-5-26(22)34)20-33(30(25)31)12-14-36(15-13-33)32(41)21-6-8-23(9-7-21)43-19-29(39)40/h2-11,16,28,35,38H,12-15,17-20H2,1H3,(H,39,40).

What are the key properties of 2-[4-[2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-carbonyl]phenoxy]acetic acid?

2-[4-[2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-carbonyl]phenoxy]acetic acid has a molecular weight of 587.65 g/mol, XLogP of 4.50, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-carbonyl]phenoxy]acetic acid is sourced from PubChem (CID 142475560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).