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

C27H23Cl2N3O4 — CID 155538643

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

3-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]-3-pyridin-3-ylpropanoic acid (PubChem CID 155538643) has the molecular formula C27H23Cl2N3O4 and a molecular weight of 524.40 g/mol. Its IUPAC name is 3-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]-3-pyridin-3-ylpropanoic acid.

Molecular Properties

• Compound Name: 3-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]-3-pyridin-3-ylpropanoic acid
• PubChem CID: 155538643
• Molecular Formula: C27H23Cl2N3O4
• Molecular Weight: 524.40 g/mol
• Exact Mass: 523.11
• IUPAC Name: 3-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]-3-pyridin-3-ylpropanoic acid
• SMILES: Cn1c(C(=O)NC2(c3ccc(C(CC(=O)O)c4cccnc4)cc3)COC2)cc2c(Cl)c(Cl)ccc21
• InChI: InChI=1S/C27H23Cl2N3O4/c1-32-22-9-8-21(28)25(29)20(22)11-23(32)26(35)31-27(14-36-15-27)18-6-4-16(5-7-18)19(12-24(33)34)17-3-2-10-30-13-17/h2-11,13,19H,12,14-15H2,1H3,(H,31,35)(H,33,34)
• InChIKey: GAVIPRBFFNZNSO-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 93.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.40
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]-3-pyridin-3-ylpropanoic acid (CID 155538643) is 3-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]-3-pyridin-3-ylpropanoic acid.

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

The canonical SMILES for 3-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]-3-pyridin-3-ylpropanoic acid is Cn1c(C(=O)NC2(c3ccc(C(CC(=O)O)c4cccnc4)cc3)COC2)cc2c(Cl)c(Cl)ccc21.

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

The InChIKey is GAVIPRBFFNZNSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23Cl2N3O4/c1-32-22-9-8-21(28)25(29)20(22)11-23(32)26(35)31-27(14-36-15-27)18-6-4-16(5-7-18)19(12-24(33)34)17-3-2-10-30-13-17/h2-11,13,19H,12,14-15H2,1H3,(H,31,35)(H,33,34).

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

3-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]-3-pyridin-3-ylpropanoic acid has a molecular weight of 524.40 g/mol, XLogP of 5.14, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]-3-pyridin-3-ylpropanoic acid is sourced from PubChem (CID 155538643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).