(1'R,2'S,3S,3'aS)-1'-(3-methoxybenzoyl)-2'-(4-methoxybenzoyl)-5',7'-dimethylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one

C37H32N2O5 — CID 6557611

About (1'R,2'S,3S,3'aS)-1'-(3-methoxybenzoyl)-2'-(4-methoxybenzoyl)-5',7'-dimethylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one

(1'R,2'S,3S,3'aS)-1'-(3-methoxybenzoyl)-2'-(4-methoxybenzoyl)-5',7'-dimethylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (PubChem CID 6557611) has the molecular formula C37H32N2O5 and a molecular weight of 584.67 g/mol. Its IUPAC name is (1'R,2'S,3S,3'aS)-1'-(3-methoxybenzoyl)-2'-(4-methoxybenzoyl)-5',7'-dimethylspiro[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'aS)-1'-(3-methoxybenzoyl)-2'-(4-methoxybenzoyl)-5',7'-dimethylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• PubChem CID: 6557611
• Molecular Formula: C37H32N2O5
• Molecular Weight: 584.67 g/mol
• Exact Mass: 584.23
• IUPAC Name: (1'R,2'S,3S,3'aS)-1'-(3-methoxybenzoyl)-2'-(4-methoxybenzoyl)-5',7'-dimethylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• SMILES: COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3cccc(OC)c3)N3c4ccc(C)cc4C(C)=C[C@H]3[C@]23C(=O)Nc2ccccc23)cc1
• InChI: InChI=1S/C37H32N2O5/c1-21-12-17-30-27(18-21)22(2)19-31-37(28-10-5-6-11-29(28)38-36(37)42)32(34(40)23-13-15-25(43-3)16-14-23)33(39(30)31)35(41)24-8-7-9-26(20-24)44-4/h5-20,31-33H,1-4H3,(H,38,42)/t31-,32-,33+,37-/m0/s1
• InChIKey: KNZGIGYEWUSNDD-DQGIEBHESA-N
• XLogP: 6.26
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.67
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1'R,2'S,3S,3'aS)-1'-(3-methoxybenzoyl)-2'-(4-methoxybenzoyl)-5',7'-dimethylspiro[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'aS)-1'-(3-methoxybenzoyl)-2'-(4-methoxybenzoyl)-5',7'-dimethylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (CID 6557611) is (1'R,2'S,3S,3'aS)-1'-(3-methoxybenzoyl)-2'-(4-methoxybenzoyl)-5',7'-dimethylspiro[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'aS)-1'-(3-methoxybenzoyl)-2'-(4-methoxybenzoyl)-5',7'-dimethylspiro[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'aS)-1'-(3-methoxybenzoyl)-2'-(4-methoxybenzoyl)-5',7'-dimethylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3cccc(OC)c3)N3c4ccc(C)cc4C(C)=C[C@H]3[C@]23C(=O)Nc2ccccc23)cc1.

What is the InChIKey of (1'R,2'S,3S,3'aS)-1'-(3-methoxybenzoyl)-2'-(4-methoxybenzoyl)-5',7'-dimethylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

The InChIKey is KNZGIGYEWUSNDD-DQGIEBHESA-N. The full InChI is InChI=1S/C37H32N2O5/c1-21-12-17-30-27(18-21)22(2)19-31-37(28-10-5-6-11-29(28)38-36(37)42)32(34(40)23-13-15-25(43-3)16-14-23)33(39(30)31)35(41)24-8-7-9-26(20-24)44-4/h5-20,31-33H,1-4H3,(H,38,42)/t31-,32-,33+,37-/m0/s1.

What are the key properties of (1'R,2'S,3S,3'aS)-1'-(3-methoxybenzoyl)-2'-(4-methoxybenzoyl)-5',7'-dimethylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

(1'R,2'S,3S,3'aS)-1'-(3-methoxybenzoyl)-2'-(4-methoxybenzoyl)-5',7'-dimethylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one has a molecular weight of 584.67 g/mol, XLogP of 6.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1'R,2'S,3S,3'aS)-1'-(3-methoxybenzoyl)-2'-(4-methoxybenzoyl)-5',7'-dimethylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is sourced from PubChem (CID 6557611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).