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

C30H25BrN2O3 — CID 100819202

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

(1'S,2'R,3S,3'aS)-1'-acetyl-2'-(4-bromobenzoyl)-5',7'-dimethylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (PubChem CID 100819202) has the molecular formula C30H25BrN2O3 and a molecular weight of 541.45 g/mol. Its IUPAC name is (1'S,2'R,3S,3'aS)-1'-acetyl-2'-(4-bromobenzoyl)-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'aS)-1'-acetyl-2'-(4-bromobenzoyl)-5',7'-dimethylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• PubChem CID: 100819202
• Molecular Formula: C30H25BrN2O3
• Molecular Weight: 541.45 g/mol
• Exact Mass: 540.10
• IUPAC Name: (1'S,2'R,3S,3'aS)-1'-acetyl-2'-(4-bromobenzoyl)-5',7'-dimethylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• SMILES: CC(=O)[C@@H]1[C@H](C(=O)c2ccc(Br)cc2)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2C=C(C)c3cc(C)ccc3N12
• InChI: InChI=1S/C30H25BrN2O3/c1-16-8-13-24-21(14-16)17(2)15-25-30(22-6-4-5-7-23(22)32-29(30)36)26(27(18(3)34)33(24)25)28(35)19-9-11-20(31)12-10-19/h4-15,25-27H,1-3H3,(H,32,36)/t25-,26+,27+,30-/m0/s1
• InChIKey: QBGDQVKNLNEOMM-TXQUNOLYSA-N
• XLogP: 5.71
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.45
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (1'S,2'R,3S,3'aS)-1'-acetyl-2'-(4-bromobenzoyl)-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'aS)-1'-acetyl-2'-(4-bromobenzoyl)-5',7'-dimethylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (CID 100819202) is (1'S,2'R,3S,3'aS)-1'-acetyl-2'-(4-bromobenzoyl)-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'aS)-1'-acetyl-2'-(4-bromobenzoyl)-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'aS)-1'-acetyl-2'-(4-bromobenzoyl)-5',7'-dimethylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is CC(=O)[C@@H]1[C@H](C(=O)c2ccc(Br)cc2)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2C=C(C)c3cc(C)ccc3N12.

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

The InChIKey is QBGDQVKNLNEOMM-TXQUNOLYSA-N. The full InChI is InChI=1S/C30H25BrN2O3/c1-16-8-13-24-21(14-16)17(2)15-25-30(22-6-4-5-7-23(22)32-29(30)36)26(27(18(3)34)33(24)25)28(35)19-9-11-20(31)12-10-19/h4-15,25-27H,1-3H3,(H,32,36)/t25-,26+,27+,30-/m0/s1.

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

(1'S,2'R,3S,3'aS)-1'-acetyl-2'-(4-bromobenzoyl)-5',7'-dimethylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one has a molecular weight of 541.45 g/mol, XLogP of 5.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1'S,2'R,3S,3'aS)-1'-acetyl-2'-(4-bromobenzoyl)-5',7'-dimethylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is sourced from PubChem (CID 100819202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).