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

C32H29BrN2O3 — CID 124769951

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

(1'S,2'S,3R,3'aS)-2'-(4-bromobenzoyl)-1'-(2,2-dimethylpropanoyl)-5'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (PubChem CID 124769951) has the molecular formula C32H29BrN2O3 and a molecular weight of 569.50 g/mol. Its IUPAC name is (1'S,2'S,3R,3'aS)-2'-(4-bromobenzoyl)-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'S,2'S,3R,3'aS)-2'-(4-bromobenzoyl)-1'-(2,2-dimethylpropanoyl)-5'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• PubChem CID: 124769951
• Molecular Formula: C32H29BrN2O3
• Molecular Weight: 569.50 g/mol
• Exact Mass: 568.14
• IUPAC Name: (1'S,2'S,3R,3'aS)-2'-(4-bromobenzoyl)-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)c1ccc(Br)cc1)[C@]21C(=O)Nc2ccccc21
• InChI: InChI=1S/C32H29BrN2O3/c1-18-17-25-32(22-10-6-7-11-23(22)34-30(32)38)26(28(36)19-13-15-20(33)16-14-19)27(29(37)31(2,3)4)35(25)24-12-8-5-9-21(18)24/h5-17,25-27H,1-4H3,(H,34,38)/t25-,26-,27-,32+/m0/s1
• InChIKey: FSIUZZMJEWPRPO-GZNUUUAQSA-N
• XLogP: 6.43
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.50
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (1'S,2'S,3R,3'aS)-2'-(4-bromobenzoyl)-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'S,2'S,3R,3'aS)-2'-(4-bromobenzoyl)-1'-(2,2-dimethylpropanoyl)-5'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (CID 124769951) is (1'S,2'S,3R,3'aS)-2'-(4-bromobenzoyl)-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'S,2'S,3R,3'aS)-2'-(4-bromobenzoyl)-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'S,2'S,3R,3'aS)-2'-(4-bromobenzoyl)-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)c1ccc(Br)cc1)[C@]21C(=O)Nc2ccccc21.

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

The InChIKey is FSIUZZMJEWPRPO-GZNUUUAQSA-N. The full InChI is InChI=1S/C32H29BrN2O3/c1-18-17-25-32(22-10-6-7-11-23(22)34-30(32)38)26(28(36)19-13-15-20(33)16-14-19)27(29(37)31(2,3)4)35(25)24-12-8-5-9-21(18)24/h5-17,25-27H,1-4H3,(H,34,38)/t25-,26-,27-,32+/m0/s1.

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

(1'S,2'S,3R,3'aS)-2'-(4-bromobenzoyl)-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 569.50 g/mol, XLogP of 6.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1'S,2'S,3R,3'aS)-2'-(4-bromobenzoyl)-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 124769951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).