(1S,2S,3aS)-2-(3-methoxyphenyl)-1-[4-(2-methylpropyl)benzoyl]spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione

C38H33NO4 — CID 100868952

About (1S,2S,3aS)-2-(3-methoxyphenyl)-1-[4-(2-methylpropyl)benzoyl]spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione

(1S,2S,3aS)-2-(3-methoxyphenyl)-1-[4-(2-methylpropyl)benzoyl]spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (PubChem CID 100868952) has the molecular formula C38H33NO4 and a molecular weight of 567.69 g/mol. Its IUPAC name is (1S,2S,3aS)-2-(3-methoxyphenyl)-1-[4-(2-methylpropyl)benzoyl]spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione.

Molecular Properties

• Compound Name: (1S,2S,3aS)-2-(3-methoxyphenyl)-1-[4-(2-methylpropyl)benzoyl]spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• PubChem CID: 100868952
• Molecular Formula: C38H33NO4
• Molecular Weight: 567.69 g/mol
• Exact Mass: 567.24
• IUPAC Name: (1S,2S,3aS)-2-(3-methoxyphenyl)-1-[4-(2-methylpropyl)benzoyl]spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• SMILES: COc1cccc([C@@H]2[C@@H](C(=O)c3ccc(CC(C)C)cc3)N3c4ccccc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)c1
• InChI: InChI=1S/C38H33NO4/c1-23(2)21-24-15-17-26(18-16-24)35(40)34-33(27-10-8-11-28(22-27)43-3)38(36(41)29-12-5-6-13-30(29)37(38)42)32-20-19-25-9-4-7-14-31(25)39(32)34/h4-20,22-23,32-34H,21H2,1-3H3/t32-,33+,34-/m0/s1
• InChIKey: VLOVLBXJHQXPEU-GMTSZFNJSA-N
• XLogP: 7.21
• TPSA: 63.68 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.69
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3aS)-2-(3-methoxyphenyl)-1-[4-(2-methylpropyl)benzoyl]spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The IUPAC name of (1S,2S,3aS)-2-(3-methoxyphenyl)-1-[4-(2-methylpropyl)benzoyl]spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (CID 100868952) is (1S,2S,3aS)-2-(3-methoxyphenyl)-1-[4-(2-methylpropyl)benzoyl]spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione.

What is the SMILES notation for (1S,2S,3aS)-2-(3-methoxyphenyl)-1-[4-(2-methylpropyl)benzoyl]spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The canonical SMILES for (1S,2S,3aS)-2-(3-methoxyphenyl)-1-[4-(2-methylpropyl)benzoyl]spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is COc1cccc([C@@H]2[C@@H](C(=O)c3ccc(CC(C)C)cc3)N3c4ccccc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)c1.

What is the InChIKey of (1S,2S,3aS)-2-(3-methoxyphenyl)-1-[4-(2-methylpropyl)benzoyl]spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The InChIKey is VLOVLBXJHQXPEU-GMTSZFNJSA-N. The full InChI is InChI=1S/C38H33NO4/c1-23(2)21-24-15-17-26(18-16-24)35(40)34-33(27-10-8-11-28(22-27)43-3)38(36(41)29-12-5-6-13-30(29)37(38)42)32-20-19-25-9-4-7-14-31(25)39(32)34/h4-20,22-23,32-34H,21H2,1-3H3/t32-,33+,34-/m0/s1.

What are the key properties of (1S,2S,3aS)-2-(3-methoxyphenyl)-1-[4-(2-methylpropyl)benzoyl]spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

(1S,2S,3aS)-2-(3-methoxyphenyl)-1-[4-(2-methylpropyl)benzoyl]spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione has a molecular weight of 567.69 g/mol, XLogP of 7.21, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,3aS)-2-(3-methoxyphenyl)-1-[4-(2-methylpropyl)benzoyl]spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is sourced from PubChem (CID 100868952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).