2-[1-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]sulfonyl-3H-indol-2-ylidene]acetic acid

C27H22N2O6S — CID 142244695

About 2-[1-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]sulfonyl-3H-indol-2-ylidene]acetic acid

2-[1-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]sulfonyl-3H-indol-2-ylidene]acetic acid (PubChem CID 142244695) has the molecular formula C27H22N2O6S and a molecular weight of 502.55 g/mol. Its IUPAC name is 2-[1-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]sulfonyl-3H-indol-2-ylidene]acetic acid.

Molecular Properties

• Compound Name: 2-[1-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]sulfonyl-3H-indol-2-ylidene]acetic acid
• PubChem CID: 142244695
• Molecular Formula: C27H22N2O6S
• Molecular Weight: 502.55 g/mol
• Exact Mass: 502.12
• IUPAC Name: 2-[1-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]sulfonyl-3H-indol-2-ylidene]acetic acid
• SMILES: Cc1oc(-c2ccccc2)nc1COc1ccc(S(=O)(=O)N2C(=CC(=O)O)Cc3ccccc32)cc1
• InChI: InChI=1S/C27H22N2O6S/c1-18-24(28-27(35-18)19-7-3-2-4-8-19)17-34-22-11-13-23(14-12-22)36(32,33)29-21(16-26(30)31)15-20-9-5-6-10-25(20)29/h2-14,16H,15,17H2,1H3,(H,30,31)
• InChIKey: ORACJBULDQYRFU-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 109.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.55
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]sulfonyl-3H-indol-2-ylidene]acetic acid?

The IUPAC name of 2-[1-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]sulfonyl-3H-indol-2-ylidene]acetic acid (CID 142244695) is 2-[1-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]sulfonyl-3H-indol-2-ylidene]acetic acid.

What is the SMILES notation for 2-[1-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]sulfonyl-3H-indol-2-ylidene]acetic acid?

The canonical SMILES for 2-[1-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]sulfonyl-3H-indol-2-ylidene]acetic acid is Cc1oc(-c2ccccc2)nc1COc1ccc(S(=O)(=O)N2C(=CC(=O)O)Cc3ccccc32)cc1.

What is the InChIKey of 2-[1-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]sulfonyl-3H-indol-2-ylidene]acetic acid?

The InChIKey is ORACJBULDQYRFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O6S/c1-18-24(28-27(35-18)19-7-3-2-4-8-19)17-34-22-11-13-23(14-12-22)36(32,33)29-21(16-26(30)31)15-20-9-5-6-10-25(20)29/h2-14,16H,15,17H2,1H3,(H,30,31).

What are the key properties of 2-[1-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]sulfonyl-3H-indol-2-ylidene]acetic acid?

2-[1-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]sulfonyl-3H-indol-2-ylidene]acetic acid has a molecular weight of 502.55 g/mol, XLogP of 4.95, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]sulfonyl-3H-indol-2-ylidene]acetic acid is sourced from PubChem (CID 142244695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).