(1'S,2'R,3S,3'aR)-2'-benzoyl-7'-chloro-1'-(2,2-dimethylpropanoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one

C31H27ClN2O3 — CID 124773832

About (1'S,2'R,3S,3'aR)-2'-benzoyl-7'-chloro-1'-(2,2-dimethylpropanoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one

(1'S,2'R,3S,3'aR)-2'-benzoyl-7'-chloro-1'-(2,2-dimethylpropanoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (PubChem CID 124773832) has the molecular formula C31H27ClN2O3 and a molecular weight of 511.02 g/mol. Its IUPAC name is (1'S,2'R,3S,3'aR)-2'-benzoyl-7'-chloro-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'S,2'R,3S,3'aR)-2'-benzoyl-7'-chloro-1'-(2,2-dimethylpropanoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• PubChem CID: 124773832
• Molecular Formula: C31H27ClN2O3
• Molecular Weight: 511.02 g/mol
• Exact Mass: 510.17
• IUPAC Name: (1'S,2'R,3S,3'aR)-2'-benzoyl-7'-chloro-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)c2ccccc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3cc(Cl)ccc3N12
• InChI: InChI=1S/C31H27ClN2O3/c1-30(2,3)28(36)26-25(27(35)18-9-5-4-6-10-18)31(21-11-7-8-12-22(21)33-29(31)37)24-16-13-19-17-20(32)14-15-23(19)34(24)26/h4-17,24-26H,1-3H3,(H,33,37)/t24-,25-,26+,31+/m1/s1
• InChIKey: POGLVPOVFGUXSU-PCEYSVKOSA-N
• XLogP: 5.93
• 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	511.02
LogP ≤ 5	5.93
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'aR)-2'-benzoyl-7'-chloro-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'S,2'R,3S,3'aR)-2'-benzoyl-7'-chloro-1'-(2,2-dimethylpropanoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (CID 124773832) is (1'S,2'R,3S,3'aR)-2'-benzoyl-7'-chloro-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'S,2'R,3S,3'aR)-2'-benzoyl-7'-chloro-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'S,2'R,3S,3'aR)-2'-benzoyl-7'-chloro-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)c2ccccc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3cc(Cl)ccc3N12.

What is the InChIKey of (1'S,2'R,3S,3'aR)-2'-benzoyl-7'-chloro-1'-(2,2-dimethylpropanoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

The InChIKey is POGLVPOVFGUXSU-PCEYSVKOSA-N. The full InChI is InChI=1S/C31H27ClN2O3/c1-30(2,3)28(36)26-25(27(35)18-9-5-4-6-10-18)31(21-11-7-8-12-22(21)33-29(31)37)24-16-13-19-17-20(32)14-15-23(19)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'S,2'R,3S,3'aR)-2'-benzoyl-7'-chloro-1'-(2,2-dimethylpropanoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

(1'S,2'R,3S,3'aR)-2'-benzoyl-7'-chloro-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 511.02 g/mol, XLogP of 5.93, 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'aR)-2'-benzoyl-7'-chloro-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 124773832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).