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

C25H24Cl2N2O4 — CID 130418464

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

2-cyclobutyl-2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]acetic acid (PubChem CID 130418464) has the molecular formula C25H24Cl2N2O4 and a molecular weight of 487.38 g/mol. Its IUPAC name is 2-cyclobutyl-2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-cyclobutyl-2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]acetic acid
• PubChem CID: 130418464
• Molecular Formula: C25H24Cl2N2O4
• Molecular Weight: 487.38 g/mol
• Exact Mass: 486.11
• IUPAC Name: 2-cyclobutyl-2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]acetic acid
• SMILES: Cn1c(C(=O)NC2(c3ccc(C(C(=O)O)C4CCC4)cc3)COC2)cc2c(Cl)c(Cl)ccc21
• InChI: InChI=1S/C25H24Cl2N2O4/c1-29-19-10-9-18(26)22(27)17(19)11-20(29)23(30)28-25(12-33-13-25)16-7-5-15(6-8-16)21(24(31)32)14-3-2-4-14/h5-11,14,21H,2-4,12-13H2,1H3,(H,28,30)(H,31,32)
• InChIKey: OXBJIBRGKKRBSU-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 80.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.38
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-cyclobutyl-2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]acetic acid (CID 130418464) is 2-cyclobutyl-2-[4-[3-[(4,5-dichloro-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-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]acetic acid?

The canonical SMILES for 2-cyclobutyl-2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]acetic acid is Cn1c(C(=O)NC2(c3ccc(C(C(=O)O)C4CCC4)cc3)COC2)cc2c(Cl)c(Cl)ccc21.

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

The InChIKey is OXBJIBRGKKRBSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Cl2N2O4/c1-29-19-10-9-18(26)22(27)17(19)11-20(29)23(30)28-25(12-33-13-25)16-7-5-15(6-8-16)21(24(31)32)14-3-2-4-14/h5-11,14,21H,2-4,12-13H2,1H3,(H,28,30)(H,31,32).

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

2-cyclobutyl-2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]acetic acid has a molecular weight of 487.38 g/mol, XLogP of 5.11, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclobutyl-2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]acetic acid is sourced from PubChem (CID 130418464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).