(1'R,2'S,3S,3'aR)-1'-(4-methoxybenzoyl)-5'-methyl-2'-(4-propylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one

C38H34N2O4 — CID 98376204

About (1'R,2'S,3S,3'aR)-1'-(4-methoxybenzoyl)-5'-methyl-2'-(4-propylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one

(1'R,2'S,3S,3'aR)-1'-(4-methoxybenzoyl)-5'-methyl-2'-(4-propylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (PubChem CID 98376204) has the molecular formula C38H34N2O4 and a molecular weight of 582.70 g/mol. Its IUPAC name is (1'R,2'S,3S,3'aR)-1'-(4-methoxybenzoyl)-5'-methyl-2'-(4-propylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one.

Molecular Properties

• Compound Name: (1'R,2'S,3S,3'aR)-1'-(4-methoxybenzoyl)-5'-methyl-2'-(4-propylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• PubChem CID: 98376204
• Molecular Formula: C38H34N2O4
• Molecular Weight: 582.70 g/mol
• Exact Mass: 582.25
• IUPAC Name: (1'R,2'S,3S,3'aR)-1'-(4-methoxybenzoyl)-5'-methyl-2'-(4-propylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• SMILES: CCCc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(OC)cc3)N3c4ccccc4C(C)=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1
• InChI: InChI=1S/C38H34N2O4/c1-4-9-24-14-16-25(17-15-24)35(41)33-34(36(42)26-18-20-27(44-3)21-19-26)40-31-13-8-5-10-28(31)23(2)22-32(40)38(33)29-11-6-7-12-30(29)39-37(38)43/h5-8,10-22,32-34H,4,9H2,1-3H3,(H,39,43)/t32-,33+,34-,38+/m1/s1
• InChIKey: LNTCLMHEGZCQOO-MRXMROIASA-N
• XLogP: 6.89
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.70
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1'R,2'S,3S,3'aR)-1'-(4-methoxybenzoyl)-5'-methyl-2'-(4-propylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

The IUPAC name of (1'R,2'S,3S,3'aR)-1'-(4-methoxybenzoyl)-5'-methyl-2'-(4-propylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (CID 98376204) is (1'R,2'S,3S,3'aR)-1'-(4-methoxybenzoyl)-5'-methyl-2'-(4-propylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one.

What is the SMILES notation for (1'R,2'S,3S,3'aR)-1'-(4-methoxybenzoyl)-5'-methyl-2'-(4-propylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

The canonical SMILES for (1'R,2'S,3S,3'aR)-1'-(4-methoxybenzoyl)-5'-methyl-2'-(4-propylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is CCCc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(OC)cc3)N3c4ccccc4C(C)=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1.

What is the InChIKey of (1'R,2'S,3S,3'aR)-1'-(4-methoxybenzoyl)-5'-methyl-2'-(4-propylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

The InChIKey is LNTCLMHEGZCQOO-MRXMROIASA-N. The full InChI is InChI=1S/C38H34N2O4/c1-4-9-24-14-16-25(17-15-24)35(41)33-34(36(42)26-18-20-27(44-3)21-19-26)40-31-13-8-5-10-28(31)23(2)22-32(40)38(33)29-11-6-7-12-30(29)39-37(38)43/h5-8,10-22,32-34H,4,9H2,1-3H3,(H,39,43)/t32-,33+,34-,38+/m1/s1.

What are the key properties of (1'R,2'S,3S,3'aR)-1'-(4-methoxybenzoyl)-5'-methyl-2'-(4-propylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

(1'R,2'S,3S,3'aR)-1'-(4-methoxybenzoyl)-5'-methyl-2'-(4-propylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one has a molecular weight of 582.70 g/mol, XLogP of 6.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1'R,2'S,3S,3'aR)-1'-(4-methoxybenzoyl)-5'-methyl-2'-(4-propylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is sourced from PubChem (CID 98376204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).