(1'S,2'R,3R,3'aR)-1'-(1,3-benzodioxole-5-carbonyl)-2'-(4-bromobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one

C34H23BrN2O5 — CID 98165723

About (1'S,2'R,3R,3'aR)-1'-(1,3-benzodioxole-5-carbonyl)-2'-(4-bromobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one

(1'S,2'R,3R,3'aR)-1'-(1,3-benzodioxole-5-carbonyl)-2'-(4-bromobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (PubChem CID 98165723) has the molecular formula C34H23BrN2O5 and a molecular weight of 619.47 g/mol. Its IUPAC name is (1'S,2'R,3R,3'aR)-1'-(1,3-benzodioxole-5-carbonyl)-2'-(4-bromobenzoyl)spiro[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'-(1,3-benzodioxole-5-carbonyl)-2'-(4-bromobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• PubChem CID: 98165723
• Molecular Formula: C34H23BrN2O5
• Molecular Weight: 619.47 g/mol
• Exact Mass: 618.08
• IUPAC Name: (1'S,2'R,3R,3'aR)-1'-(1,3-benzodioxole-5-carbonyl)-2'-(4-bromobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• SMILES: O=C(c1ccc2c(c1)OCO2)[C@@H]1[C@H](C(=O)c2ccc(Br)cc2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3ccccc3N12
• InChI: InChI=1S/C34H23BrN2O5/c35-22-13-9-20(10-14-22)31(38)29-30(32(39)21-11-15-26-27(17-21)42-18-41-26)37-25-8-4-1-5-19(25)12-16-28(37)34(29)23-6-2-3-7-24(23)36-33(34)40/h1-17,28-30H,18H2,(H,36,40)/t28-,29-,30+,34-/m1/s1
• InChIKey: DMRQTWNOOCCHJB-HEFUCBFLSA-N
• XLogP: 6.03
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.47
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1'S,2'R,3R,3'aR)-1'-(1,3-benzodioxole-5-carbonyl)-2'-(4-bromobenzoyl)spiro[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'-(1,3-benzodioxole-5-carbonyl)-2'-(4-bromobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (CID 98165723) is (1'S,2'R,3R,3'aR)-1'-(1,3-benzodioxole-5-carbonyl)-2'-(4-bromobenzoyl)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,3R,3'aR)-1'-(1,3-benzodioxole-5-carbonyl)-2'-(4-bromobenzoyl)spiro[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'-(1,3-benzodioxole-5-carbonyl)-2'-(4-bromobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is O=C(c1ccc2c(c1)OCO2)[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'S,2'R,3R,3'aR)-1'-(1,3-benzodioxole-5-carbonyl)-2'-(4-bromobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

The InChIKey is DMRQTWNOOCCHJB-HEFUCBFLSA-N. The full InChI is InChI=1S/C34H23BrN2O5/c35-22-13-9-20(10-14-22)31(38)29-30(32(39)21-11-15-26-27(17-21)42-18-41-26)37-25-8-4-1-5-19(25)12-16-28(37)34(29)23-6-2-3-7-24(23)36-33(34)40/h1-17,28-30H,18H2,(H,36,40)/t28-,29-,30+,34-/m1/s1.

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

(1'S,2'R,3R,3'aR)-1'-(1,3-benzodioxole-5-carbonyl)-2'-(4-bromobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one has a molecular weight of 619.47 g/mol, XLogP of 6.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1'S,2'R,3R,3'aR)-1'-(1,3-benzodioxole-5-carbonyl)-2'-(4-bromobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is sourced from PubChem (CID 98165723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).