(1'S,2'R,3R,3'aR)-1'-benzoyl-2'-(4-bromobenzoyl)-8'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one

C34H25BrN2O3 — CID 124770406

About (1'S,2'R,3R,3'aR)-1'-benzoyl-2'-(4-bromobenzoyl)-8'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one

(1'S,2'R,3R,3'aR)-1'-benzoyl-2'-(4-bromobenzoyl)-8'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (PubChem CID 124770406) has the molecular formula C34H25BrN2O3 and a molecular weight of 589.49 g/mol. Its IUPAC name is (1'S,2'R,3R,3'aR)-1'-benzoyl-2'-(4-bromobenzoyl)-8'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one.

Molecular Properties

• Compound Name: (1'S,2'R,3R,3'aR)-1'-benzoyl-2'-(4-bromobenzoyl)-8'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• PubChem CID: 124770406
• Molecular Formula: C34H25BrN2O3
• Molecular Weight: 589.49 g/mol
• Exact Mass: 588.10
• IUPAC Name: (1'S,2'R,3R,3'aR)-1'-benzoyl-2'-(4-bromobenzoyl)-8'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• SMILES: Cc1ccc2c(c1)N1[C@H](C(=O)c3ccccc3)[C@H](C(=O)c3ccc(Br)cc3)[C@]3(C(=O)Nc4ccccc43)[C@H]1C=C2
• InChI: InChI=1S/C34H25BrN2O3/c1-20-11-12-21-15-18-28-34(25-9-5-6-10-26(25)36-33(34)40)29(31(38)23-13-16-24(35)17-14-23)30(37(28)27(21)19-20)32(39)22-7-3-2-4-8-22/h2-19,28-30H,1H3,(H,36,40)/t28-,29-,30+,34-/m1/s1
• InChIKey: QTHCPGDTQYIYRO-HEFUCBFLSA-N
• XLogP: 6.61
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.49
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (1'S,2'R,3R,3'aR)-1'-benzoyl-2'-(4-bromobenzoyl)-8'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

The IUPAC name of (1'S,2'R,3R,3'aR)-1'-benzoyl-2'-(4-bromobenzoyl)-8'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (CID 124770406) is (1'S,2'R,3R,3'aR)-1'-benzoyl-2'-(4-bromobenzoyl)-8'-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'R,3R,3'aR)-1'-benzoyl-2'-(4-bromobenzoyl)-8'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

The canonical SMILES for (1'S,2'R,3R,3'aR)-1'-benzoyl-2'-(4-bromobenzoyl)-8'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is Cc1ccc2c(c1)N1[C@H](C(=O)c3ccccc3)[C@H](C(=O)c3ccc(Br)cc3)[C@]3(C(=O)Nc4ccccc43)[C@H]1C=C2.

What is the InChIKey of (1'S,2'R,3R,3'aR)-1'-benzoyl-2'-(4-bromobenzoyl)-8'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

The InChIKey is QTHCPGDTQYIYRO-HEFUCBFLSA-N. The full InChI is InChI=1S/C34H25BrN2O3/c1-20-11-12-21-15-18-28-34(25-9-5-6-10-26(25)36-33(34)40)29(31(38)23-13-16-24(35)17-14-23)30(37(28)27(21)19-20)32(39)22-7-3-2-4-8-22/h2-19,28-30H,1H3,(H,36,40)/t28-,29-,30+,34-/m1/s1.

What are the key properties of (1'S,2'R,3R,3'aR)-1'-benzoyl-2'-(4-bromobenzoyl)-8'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

(1'S,2'R,3R,3'aR)-1'-benzoyl-2'-(4-bromobenzoyl)-8'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one has a molecular weight of 589.49 g/mol, XLogP of 6.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1'S,2'R,3R,3'aR)-1'-benzoyl-2'-(4-bromobenzoyl)-8'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is sourced from PubChem (CID 124770406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).