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

C37H32N2O5 — CID 124894443

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

(1'S,2'R,3S,3'aR)-1',2'-bis(3-methoxybenzoyl)-5',7'-dimethylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (PubChem CID 124894443) has the molecular formula C37H32N2O5 and a molecular weight of 584.67 g/mol. Its IUPAC name is (1'S,2'R,3S,3'aR)-1',2'-bis(3-methoxybenzoyl)-5',7'-dimethylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one.

Molecular Properties

• Compound Name: (1'S,2'R,3S,3'aR)-1',2'-bis(3-methoxybenzoyl)-5',7'-dimethylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• PubChem CID: 124894443
• Molecular Formula: C37H32N2O5
• Molecular Weight: 584.67 g/mol
• Exact Mass: 584.23
• IUPAC Name: (1'S,2'R,3S,3'aR)-1',2'-bis(3-methoxybenzoyl)-5',7'-dimethylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• SMILES: COc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3cccc(OC)c3)[C@@]3(C(=O)Nc4ccccc43)[C@H]3C=C(C)c4cc(C)ccc4N23)c1
• InChI: InChI=1S/C37H32N2O5/c1-21-15-16-30-27(17-21)22(2)18-31-37(28-13-5-6-14-29(28)38-36(37)42)32(34(40)23-9-7-11-25(19-23)43-3)33(39(30)31)35(41)24-10-8-12-26(20-24)44-4/h5-20,31-33H,1-4H3,(H,38,42)/t31-,32-,33+,37+/m1/s1
• InChIKey: KEORPAHOPHBSOM-HREFQMLDSA-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'S,2'R,3S,3'aR)-1',2'-bis(3-methoxybenzoyl)-5',7'-dimethylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

The IUPAC name of (1'S,2'R,3S,3'aR)-1',2'-bis(3-methoxybenzoyl)-5',7'-dimethylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (CID 124894443) is (1'S,2'R,3S,3'aR)-1',2'-bis(3-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'S,2'R,3S,3'aR)-1',2'-bis(3-methoxybenzoyl)-5',7'-dimethylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

The canonical SMILES for (1'S,2'R,3S,3'aR)-1',2'-bis(3-methoxybenzoyl)-5',7'-dimethylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is COc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3cccc(OC)c3)[C@@]3(C(=O)Nc4ccccc43)[C@H]3C=C(C)c4cc(C)ccc4N23)c1.

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

The InChIKey is KEORPAHOPHBSOM-HREFQMLDSA-N. The full InChI is InChI=1S/C37H32N2O5/c1-21-15-16-30-27(17-21)22(2)18-31-37(28-13-5-6-14-29(28)38-36(37)42)32(34(40)23-9-7-11-25(19-23)43-3)33(39(30)31)35(41)24-10-8-12-26(20-24)44-4/h5-20,31-33H,1-4H3,(H,38,42)/t31-,32-,33+,37+/m1/s1.

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

(1'S,2'R,3S,3'aR)-1',2'-bis(3-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'S,2'R,3S,3'aR)-1',2'-bis(3-methoxybenzoyl)-5',7'-dimethylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is sourced from PubChem (CID 124894443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).