2-[4-[3-[(4,5-dichloro-6-methoxy-3-methyl-1H-indole-2-carbonyl)amino]oxetan-3-yl]phenyl]-3-methylbutanoic acid

C25H26Cl2N2O5 — CID 130407504

About 2-[4-[3-[(4,5-dichloro-6-methoxy-3-methyl-1H-indole-2-carbonyl)amino]oxetan-3-yl]phenyl]-3-methylbutanoic acid

2-[4-[3-[(4,5-dichloro-6-methoxy-3-methyl-1H-indole-2-carbonyl)amino]oxetan-3-yl]phenyl]-3-methylbutanoic acid (PubChem CID 130407504) has the molecular formula C25H26Cl2N2O5 and a molecular weight of 505.40 g/mol. Its IUPAC name is 2-[4-[3-[(4,5-dichloro-6-methoxy-3-methyl-1H-indole-2-carbonyl)amino]oxetan-3-yl]phenyl]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: 2-[4-[3-[(4,5-dichloro-6-methoxy-3-methyl-1H-indole-2-carbonyl)amino]oxetan-3-yl]phenyl]-3-methylbutanoic acid
• PubChem CID: 130407504
• Molecular Formula: C25H26Cl2N2O5
• Molecular Weight: 505.40 g/mol
• Exact Mass: 504.12
• IUPAC Name: 2-[4-[3-[(4,5-dichloro-6-methoxy-3-methyl-1H-indole-2-carbonyl)amino]oxetan-3-yl]phenyl]-3-methylbutanoic acid
• SMILES: COc1cc2[nH]c(C(=O)NC3(c4ccc(C(C(=O)O)C(C)C)cc4)COC3)c(C)c2c(Cl)c1Cl
• InChI: InChI=1S/C25H26Cl2N2O5/c1-12(2)18(24(31)32)14-5-7-15(8-6-14)25(10-34-11-25)29-23(30)22-13(3)19-16(28-22)9-17(33-4)20(26)21(19)27/h5-9,12,18,28H,10-11H2,1-4H3,(H,29,30)(H,31,32)
• InChIKey: LRRBSORMGWXFHO-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 100.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.40
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[(4,5-dichloro-6-methoxy-3-methyl-1H-indole-2-carbonyl)amino]oxetan-3-yl]phenyl]-3-methylbutanoic acid?

The IUPAC name of 2-[4-[3-[(4,5-dichloro-6-methoxy-3-methyl-1H-indole-2-carbonyl)amino]oxetan-3-yl]phenyl]-3-methylbutanoic acid (CID 130407504) is 2-[4-[3-[(4,5-dichloro-6-methoxy-3-methyl-1H-indole-2-carbonyl)amino]oxetan-3-yl]phenyl]-3-methylbutanoic acid.

What is the SMILES notation for 2-[4-[3-[(4,5-dichloro-6-methoxy-3-methyl-1H-indole-2-carbonyl)amino]oxetan-3-yl]phenyl]-3-methylbutanoic acid?

The canonical SMILES for 2-[4-[3-[(4,5-dichloro-6-methoxy-3-methyl-1H-indole-2-carbonyl)amino]oxetan-3-yl]phenyl]-3-methylbutanoic acid is COc1cc2[nH]c(C(=O)NC3(c4ccc(C(C(=O)O)C(C)C)cc4)COC3)c(C)c2c(Cl)c1Cl.

What is the InChIKey of 2-[4-[3-[(4,5-dichloro-6-methoxy-3-methyl-1H-indole-2-carbonyl)amino]oxetan-3-yl]phenyl]-3-methylbutanoic acid?

The InChIKey is LRRBSORMGWXFHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl2N2O5/c1-12(2)18(24(31)32)14-5-7-15(8-6-14)25(10-34-11-25)29-23(30)22-13(3)19-16(28-22)9-17(33-4)20(26)21(19)27/h5-9,12,18,28H,10-11H2,1-4H3,(H,29,30)(H,31,32).

What are the key properties of 2-[4-[3-[(4,5-dichloro-6-methoxy-3-methyl-1H-indole-2-carbonyl)amino]oxetan-3-yl]phenyl]-3-methylbutanoic acid?

2-[4-[3-[(4,5-dichloro-6-methoxy-3-methyl-1H-indole-2-carbonyl)amino]oxetan-3-yl]phenyl]-3-methylbutanoic acid has a molecular weight of 505.40 g/mol, XLogP of 5.27, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[(4,5-dichloro-6-methoxy-3-methyl-1H-indole-2-carbonyl)amino]oxetan-3-yl]phenyl]-3-methylbutanoic acid is sourced from PubChem (CID 130407504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).