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

C35H27BrN2O5 — CID 99665348

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

(1'S,2'R,3S,3'aR)-1'-(4-bromobenzoyl)-2'-(3,4-dimethoxybenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (PubChem CID 99665348) has the molecular formula C35H27BrN2O5 and a molecular weight of 635.51 g/mol. Its IUPAC name is (1'S,2'R,3S,3'aR)-1'-(4-bromobenzoyl)-2'-(3,4-dimethoxybenzoyl)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)-1'-(4-bromobenzoyl)-2'-(3,4-dimethoxybenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• PubChem CID: 99665348
• Molecular Formula: C35H27BrN2O5
• Molecular Weight: 635.51 g/mol
• Exact Mass: 634.11
• IUPAC Name: (1'S,2'R,3S,3'aR)-1'-(4-bromobenzoyl)-2'-(3,4-dimethoxybenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• SMILES: COc1ccc(C(=O)[C@H]2[C@@H](C(=O)c3ccc(Br)cc3)N3c4ccccc4C=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1OC
• InChI: InChI=1S/C35H27BrN2O5/c1-42-27-17-13-22(19-28(27)43-2)32(39)30-31(33(40)21-11-15-23(36)16-12-21)38-26-10-6-3-7-20(26)14-18-29(38)35(30)24-8-4-5-9-25(24)37-34(35)41/h3-19,29-31H,1-2H3,(H,37,41)/t29-,30-,31+,35+/m1/s1
• InChIKey: MMHBIULILUDMBT-RAESKKBESA-N
• XLogP: 6.32
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.51
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1'S,2'R,3S,3'aR)-1'-(4-bromobenzoyl)-2'-(3,4-dimethoxybenzoyl)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)-1'-(4-bromobenzoyl)-2'-(3,4-dimethoxybenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (CID 99665348) is (1'S,2'R,3S,3'aR)-1'-(4-bromobenzoyl)-2'-(3,4-dimethoxybenzoyl)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)-1'-(4-bromobenzoyl)-2'-(3,4-dimethoxybenzoyl)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)-1'-(4-bromobenzoyl)-2'-(3,4-dimethoxybenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is COc1ccc(C(=O)[C@H]2[C@@H](C(=O)c3ccc(Br)cc3)N3c4ccccc4C=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1OC.

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

The InChIKey is MMHBIULILUDMBT-RAESKKBESA-N. The full InChI is InChI=1S/C35H27BrN2O5/c1-42-27-17-13-22(19-28(27)43-2)32(39)30-31(33(40)21-11-15-23(36)16-12-21)38-26-10-6-3-7-20(26)14-18-29(38)35(30)24-8-4-5-9-25(24)37-34(35)41/h3-19,29-31H,1-2H3,(H,37,41)/t29-,30-,31+,35+/m1/s1.

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

(1'S,2'R,3S,3'aR)-1'-(4-bromobenzoyl)-2'-(3,4-dimethoxybenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one has a molecular weight of 635.51 g/mol, XLogP of 6.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1'S,2'R,3S,3'aR)-1'-(4-bromobenzoyl)-2'-(3,4-dimethoxybenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is sourced from PubChem (CID 99665348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).