(1'R,2'S,3R,3'aR)-2'-benzoyl-1'-(2,2-dimethylpropanoyl)-5'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one

C32H30N2O3 — CID 40937830

About (1'R,2'S,3R,3'aR)-2'-benzoyl-1'-(2,2-dimethylpropanoyl)-5'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one

(1'R,2'S,3R,3'aR)-2'-benzoyl-1'-(2,2-dimethylpropanoyl)-5'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (PubChem CID 40937830) has the molecular formula C32H30N2O3 and a molecular weight of 490.60 g/mol. Its IUPAC name is (1'R,2'S,3R,3'aR)-2'-benzoyl-1'-(2,2-dimethylpropanoyl)-5'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one.

Molecular Properties

• Compound Name: (1'R,2'S,3R,3'aR)-2'-benzoyl-1'-(2,2-dimethylpropanoyl)-5'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• PubChem CID: 40937830
• Molecular Formula: C32H30N2O3
• Molecular Weight: 490.60 g/mol
• Exact Mass: 490.23
• IUPAC Name: (1'R,2'S,3R,3'aR)-2'-benzoyl-1'-(2,2-dimethylpropanoyl)-5'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• SMILES: CC1=C[C@H]2N(c3ccccc31)[C@@H](C(=O)C(C)(C)C)[C@@H](C(=O)c1ccccc1)[C@]21C(=O)Nc2ccccc21
• InChI: InChI=1S/C32H30N2O3/c1-19-18-25-32(22-15-9-10-16-23(22)33-30(32)37)26(28(35)20-12-6-5-7-13-20)27(29(36)31(2,3)4)34(25)24-17-11-8-14-21(19)24/h5-18,25-27H,1-4H3,(H,33,37)/t25-,26+,27-,32-/m1/s1
• InChIKey: XWVYRVUODLHGCT-ZQPSKXNCSA-N
• XLogP: 5.67
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.60
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (1'R,2'S,3R,3'aR)-2'-benzoyl-1'-(2,2-dimethylpropanoyl)-5'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

The IUPAC name of (1'R,2'S,3R,3'aR)-2'-benzoyl-1'-(2,2-dimethylpropanoyl)-5'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (CID 40937830) is (1'R,2'S,3R,3'aR)-2'-benzoyl-1'-(2,2-dimethylpropanoyl)-5'-methylspiro[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,3R,3'aR)-2'-benzoyl-1'-(2,2-dimethylpropanoyl)-5'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

The canonical SMILES for (1'R,2'S,3R,3'aR)-2'-benzoyl-1'-(2,2-dimethylpropanoyl)-5'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is CC1=C[C@H]2N(c3ccccc31)[C@@H](C(=O)C(C)(C)C)[C@@H](C(=O)c1ccccc1)[C@]21C(=O)Nc2ccccc21.

What is the InChIKey of (1'R,2'S,3R,3'aR)-2'-benzoyl-1'-(2,2-dimethylpropanoyl)-5'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

The InChIKey is XWVYRVUODLHGCT-ZQPSKXNCSA-N. The full InChI is InChI=1S/C32H30N2O3/c1-19-18-25-32(22-15-9-10-16-23(22)33-30(32)37)26(28(35)20-12-6-5-7-13-20)27(29(36)31(2,3)4)34(25)24-17-11-8-14-21(19)24/h5-18,25-27H,1-4H3,(H,33,37)/t25-,26+,27-,32-/m1/s1.

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

(1'R,2'S,3R,3'aR)-2'-benzoyl-1'-(2,2-dimethylpropanoyl)-5'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one has a molecular weight of 490.60 g/mol, XLogP of 5.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1'R,2'S,3R,3'aR)-2'-benzoyl-1'-(2,2-dimethylpropanoyl)-5'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is sourced from PubChem (CID 40937830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).