(1'R,2'R,3R,3'aR)-2'-(4-bromobenzoyl)-1'-(2,2-dimethylpropanoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one

C31H27BrN2O3 — CID 98165759

About (1'R,2'R,3R,3'aR)-2'-(4-bromobenzoyl)-1'-(2,2-dimethylpropanoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one

(1'R,2'R,3R,3'aR)-2'-(4-bromobenzoyl)-1'-(2,2-dimethylpropanoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (PubChem CID 98165759) has the molecular formula C31H27BrN2O3 and a molecular weight of 555.47 g/mol. Its IUPAC name is (1'R,2'R,3R,3'aR)-2'-(4-bromobenzoyl)-1'-(2,2-dimethylpropanoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one.

Molecular Properties

• Compound Name: (1'R,2'R,3R,3'aR)-2'-(4-bromobenzoyl)-1'-(2,2-dimethylpropanoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• PubChem CID: 98165759
• Molecular Formula: C31H27BrN2O3
• Molecular Weight: 555.47 g/mol
• Exact Mass: 554.12
• IUPAC Name: (1'R,2'R,3R,3'aR)-2'-(4-bromobenzoyl)-1'-(2,2-dimethylpropanoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• SMILES: CC(C)(C)C(=O)[C@H]1[C@H](C(=O)c2ccc(Br)cc2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3ccccc3N12
• InChI: InChI=1S/C31H27BrN2O3/c1-30(2,3)28(36)26-25(27(35)19-12-15-20(32)16-13-19)31(21-9-5-6-10-22(21)33-29(31)37)24-17-14-18-8-4-7-11-23(18)34(24)26/h4-17,24-26H,1-3H3,(H,33,37)/t24-,25-,26-,31-/m1/s1
• InChIKey: CHJHJUPTLFDOAO-YSRRZRNESA-N
• XLogP: 6.04
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.47
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (1'R,2'R,3R,3'aR)-2'-(4-bromobenzoyl)-1'-(2,2-dimethylpropanoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (CID 98165759) is (1'R,2'R,3R,3'aR)-2'-(4-bromobenzoyl)-1'-(2,2-dimethylpropanoyl)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'R,3R,3'aR)-2'-(4-bromobenzoyl)-1'-(2,2-dimethylpropanoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

The canonical SMILES for (1'R,2'R,3R,3'aR)-2'-(4-bromobenzoyl)-1'-(2,2-dimethylpropanoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is CC(C)(C)C(=O)[C@H]1[C@H](C(=O)c2ccc(Br)cc2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3ccccc3N12.

What is the InChIKey of (1'R,2'R,3R,3'aR)-2'-(4-bromobenzoyl)-1'-(2,2-dimethylpropanoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

The InChIKey is CHJHJUPTLFDOAO-YSRRZRNESA-N. The full InChI is InChI=1S/C31H27BrN2O3/c1-30(2,3)28(36)26-25(27(35)19-12-15-20(32)16-13-19)31(21-9-5-6-10-22(21)33-29(31)37)24-17-14-18-8-4-7-11-23(18)34(24)26/h4-17,24-26H,1-3H3,(H,33,37)/t24-,25-,26-,31-/m1/s1.

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

(1'R,2'R,3R,3'aR)-2'-(4-bromobenzoyl)-1'-(2,2-dimethylpropanoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one has a molecular weight of 555.47 g/mol, XLogP of 6.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1'R,2'R,3R,3'aR)-2'-(4-bromobenzoyl)-1'-(2,2-dimethylpropanoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is sourced from PubChem (CID 98165759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).