(2'R,3S,3'S,10'bR)-3'-(3-bromo-4-methoxybenzoyl)-2'-(2,5-dimethoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one

C36H29BrN2O6 — CID 99671186

About (2'R,3S,3'S,10'bR)-3'-(3-bromo-4-methoxybenzoyl)-2'-(2,5-dimethoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one

(2'R,3S,3'S,10'bR)-3'-(3-bromo-4-methoxybenzoyl)-2'-(2,5-dimethoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one (PubChem CID 99671186) has the molecular formula C36H29BrN2O6 and a molecular weight of 665.54 g/mol. Its IUPAC name is (2'R,3S,3'S,10'bR)-3'-(3-bromo-4-methoxybenzoyl)-2'-(2,5-dimethoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one.

Molecular Properties

• Compound Name: (2'R,3S,3'S,10'bR)-3'-(3-bromo-4-methoxybenzoyl)-2'-(2,5-dimethoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
• PubChem CID: 99671186
• Molecular Formula: C36H29BrN2O6
• Molecular Weight: 665.54 g/mol
• Exact Mass: 664.12
• IUPAC Name: (2'R,3S,3'S,10'bR)-3'-(3-bromo-4-methoxybenzoyl)-2'-(2,5-dimethoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
• SMILES: COc1ccc(OC)c(C(=O)[C@H]2[C@@H](C(=O)c3ccc(OC)c(Br)c3)N3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)c1
• InChI: InChI=1S/C36H29BrN2O6/c1-43-22-13-15-28(44-2)24(19-22)33(41)30-31(32(40)21-12-14-29(45-3)26(37)18-21)39-17-16-20-8-4-5-9-23(20)34(39)36(30)25-10-6-7-11-27(25)38-35(36)42/h4-19,30-31,34H,1-3H3,(H,38,42)/t30-,31+,34-,36-/m1/s1
• InChIKey: PFRNTJVVRBOVKC-XKEBTDTJSA-N
• XLogP: 6.46
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.54
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2'R,3S,3'S,10'bR)-3'-(3-bromo-4-methoxybenzoyl)-2'-(2,5-dimethoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one?

The IUPAC name of (2'R,3S,3'S,10'bR)-3'-(3-bromo-4-methoxybenzoyl)-2'-(2,5-dimethoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one (CID 99671186) is (2'R,3S,3'S,10'bR)-3'-(3-bromo-4-methoxybenzoyl)-2'-(2,5-dimethoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one.

What is the SMILES notation for (2'R,3S,3'S,10'bR)-3'-(3-bromo-4-methoxybenzoyl)-2'-(2,5-dimethoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one?

The canonical SMILES for (2'R,3S,3'S,10'bR)-3'-(3-bromo-4-methoxybenzoyl)-2'-(2,5-dimethoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one is COc1ccc(OC)c(C(=O)[C@H]2[C@@H](C(=O)c3ccc(OC)c(Br)c3)N3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)c1.

What is the InChIKey of (2'R,3S,3'S,10'bR)-3'-(3-bromo-4-methoxybenzoyl)-2'-(2,5-dimethoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one?

The InChIKey is PFRNTJVVRBOVKC-XKEBTDTJSA-N. The full InChI is InChI=1S/C36H29BrN2O6/c1-43-22-13-15-28(44-2)24(19-22)33(41)30-31(32(40)21-12-14-29(45-3)26(37)18-21)39-17-16-20-8-4-5-9-23(20)34(39)36(30)25-10-6-7-11-27(25)38-35(36)42/h4-19,30-31,34H,1-3H3,(H,38,42)/t30-,31+,34-,36-/m1/s1.

What are the key properties of (2'R,3S,3'S,10'bR)-3'-(3-bromo-4-methoxybenzoyl)-2'-(2,5-dimethoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one?

(2'R,3S,3'S,10'bR)-3'-(3-bromo-4-methoxybenzoyl)-2'-(2,5-dimethoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one has a molecular weight of 665.54 g/mol, XLogP of 6.46, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2'R,3S,3'S,10'bR)-3'-(3-bromo-4-methoxybenzoyl)-2'-(2,5-dimethoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one is sourced from PubChem (CID 99671186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).