(3S,3aR,6aS)-5-(3-chloro-2-methylphenyl)-3-(2-methyl-1H-indol-3-yl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

C27H22ClN3O3 — CID 51579712

About (3S,3aR,6aS)-5-(3-chloro-2-methylphenyl)-3-(2-methyl-1H-indol-3-yl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

(3S,3aR,6aS)-5-(3-chloro-2-methylphenyl)-3-(2-methyl-1H-indol-3-yl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 51579712) has the molecular formula C27H22ClN3O3 and a molecular weight of 471.94 g/mol. Its IUPAC name is (3S,3aR,6aS)-5-(3-chloro-2-methylphenyl)-3-(2-methyl-1H-indol-3-yl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: (3S,3aR,6aS)-5-(3-chloro-2-methylphenyl)-3-(2-methyl-1H-indol-3-yl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 51579712
• Molecular Formula: C27H22ClN3O3
• Molecular Weight: 471.94 g/mol
• Exact Mass: 471.13
• IUPAC Name: (3S,3aR,6aS)-5-(3-chloro-2-methylphenyl)-3-(2-methyl-1H-indol-3-yl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: Cc1[nH]c2ccccc2c1[C@@H]1[C@H]2C(=O)N(c3cccc(Cl)c3C)C(=O)[C@H]2ON1c1ccccc1
• InChI: InChI=1S/C27H22ClN3O3/c1-15-19(28)12-8-14-21(15)30-26(32)23-24(22-16(2)29-20-13-7-6-11-18(20)22)31(34-25(23)27(30)33)17-9-4-3-5-10-17/h3-14,23-25,29H,1-2H3/t23-,24-,25+/m1/s1
• InChIKey: XIHVMRAZUQUDDW-SDHSZQHLSA-N
• XLogP: 5.49
• TPSA: 65.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.94
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,6aS)-5-(3-chloro-2-methylphenyl)-3-(2-methyl-1H-indol-3-yl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The IUPAC name of (3S,3aR,6aS)-5-(3-chloro-2-methylphenyl)-3-(2-methyl-1H-indol-3-yl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 51579712) is (3S,3aR,6aS)-5-(3-chloro-2-methylphenyl)-3-(2-methyl-1H-indol-3-yl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

What is the SMILES notation for (3S,3aR,6aS)-5-(3-chloro-2-methylphenyl)-3-(2-methyl-1H-indol-3-yl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The canonical SMILES for (3S,3aR,6aS)-5-(3-chloro-2-methylphenyl)-3-(2-methyl-1H-indol-3-yl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is Cc1[nH]c2ccccc2c1[C@@H]1[C@H]2C(=O)N(c3cccc(Cl)c3C)C(=O)[C@H]2ON1c1ccccc1.

What is the InChIKey of (3S,3aR,6aS)-5-(3-chloro-2-methylphenyl)-3-(2-methyl-1H-indol-3-yl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The InChIKey is XIHVMRAZUQUDDW-SDHSZQHLSA-N. The full InChI is InChI=1S/C27H22ClN3O3/c1-15-19(28)12-8-14-21(15)30-26(32)23-24(22-16(2)29-20-13-7-6-11-18(20)22)31(34-25(23)27(30)33)17-9-4-3-5-10-17/h3-14,23-25,29H,1-2H3/t23-,24-,25+/m1/s1.

What are the key properties of (3S,3aR,6aS)-5-(3-chloro-2-methylphenyl)-3-(2-methyl-1H-indol-3-yl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

(3S,3aR,6aS)-5-(3-chloro-2-methylphenyl)-3-(2-methyl-1H-indol-3-yl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 471.94 g/mol, XLogP of 5.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aR,6aS)-5-(3-chloro-2-methylphenyl)-3-(2-methyl-1H-indol-3-yl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 51579712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).