2-cyclobutyl-2-[4-[3-[(4,5-dichloro-6-methoxy-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]acetic acid

C26H26Cl2N2O5 — CID 130418278

About 2-cyclobutyl-2-[4-[3-[(4,5-dichloro-6-methoxy-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]acetic acid

2-cyclobutyl-2-[4-[3-[(4,5-dichloro-6-methoxy-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]acetic acid (PubChem CID 130418278) has the molecular formula C26H26Cl2N2O5 and a molecular weight of 517.41 g/mol. Its IUPAC name is 2-cyclobutyl-2-[4-[3-[(4,5-dichloro-6-methoxy-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-cyclobutyl-2-[4-[3-[(4,5-dichloro-6-methoxy-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]acetic acid
• PubChem CID: 130418278
• Molecular Formula: C26H26Cl2N2O5
• Molecular Weight: 517.41 g/mol
• Exact Mass: 516.12
• IUPAC Name: 2-cyclobutyl-2-[4-[3-[(4,5-dichloro-6-methoxy-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]acetic acid
• SMILES: COc1cc2c(cc(C(=O)NC3(c4ccc(C(C(=O)O)C5CCC5)cc4)COC3)n2C)c(Cl)c1Cl
• InChI: InChI=1S/C26H26Cl2N2O5/c1-30-18-11-20(34-2)23(28)22(27)17(18)10-19(30)24(31)29-26(12-35-13-26)16-8-6-15(7-9-16)21(25(32)33)14-4-3-5-14/h6-11,14,21H,3-5,12-13H2,1-2H3,(H,29,31)(H,32,33)
• InChIKey: WGWWATVDSGXTPG-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 89.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.41
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-cyclobutyl-2-[4-[3-[(4,5-dichloro-6-methoxy-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]acetic acid?

The IUPAC name of 2-cyclobutyl-2-[4-[3-[(4,5-dichloro-6-methoxy-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]acetic acid (CID 130418278) is 2-cyclobutyl-2-[4-[3-[(4,5-dichloro-6-methoxy-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]acetic acid.

What is the SMILES notation for 2-cyclobutyl-2-[4-[3-[(4,5-dichloro-6-methoxy-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]acetic acid?

The canonical SMILES for 2-cyclobutyl-2-[4-[3-[(4,5-dichloro-6-methoxy-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]acetic acid is COc1cc2c(cc(C(=O)NC3(c4ccc(C(C(=O)O)C5CCC5)cc4)COC3)n2C)c(Cl)c1Cl.

What is the InChIKey of 2-cyclobutyl-2-[4-[3-[(4,5-dichloro-6-methoxy-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]acetic acid?

The InChIKey is WGWWATVDSGXTPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2N2O5/c1-30-18-11-20(34-2)23(28)22(27)17(18)10-19(30)24(31)29-26(12-35-13-26)16-8-6-15(7-9-16)21(25(32)33)14-4-3-5-14/h6-11,14,21H,3-5,12-13H2,1-2H3,(H,29,31)(H,32,33).

What are the key properties of 2-cyclobutyl-2-[4-[3-[(4,5-dichloro-6-methoxy-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]acetic acid?

2-cyclobutyl-2-[4-[3-[(4,5-dichloro-6-methoxy-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]acetic acid has a molecular weight of 517.41 g/mol, XLogP of 5.12, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclobutyl-2-[4-[3-[(4,5-dichloro-6-methoxy-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]acetic acid is sourced from PubChem (CID 130418278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).