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

C36H29BrN2O6 — CID 99680464

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

(1'R,3S,3'S,10'bR)-3'-(4-bromobenzoyl)-1'-(3,4,5-trimethoxybenzoyl)spiro[1H-indole-3,2'-3,10b-dihydro-1H-pyrrolo[2,1-a]isoquinoline]-2-one (PubChem CID 99680464) has the molecular formula C36H29BrN2O6 and a molecular weight of 665.54 g/mol. Its IUPAC name is (1'R,3S,3'S,10'bR)-3'-(4-bromobenzoyl)-1'-(3,4,5-trimethoxybenzoyl)spiro[1H-indole-3,2'-3,10b-dihydro-1H-pyrrolo[2,1-a]isoquinoline]-2-one.

Molecular Properties

• Compound Name: (1'R,3S,3'S,10'bR)-3'-(4-bromobenzoyl)-1'-(3,4,5-trimethoxybenzoyl)spiro[1H-indole-3,2'-3,10b-dihydro-1H-pyrrolo[2,1-a]isoquinoline]-2-one
• PubChem CID: 99680464
• Molecular Formula: C36H29BrN2O6
• Molecular Weight: 665.54 g/mol
• Exact Mass: 664.12
• IUPAC Name: (1'R,3S,3'S,10'bR)-3'-(4-bromobenzoyl)-1'-(3,4,5-trimethoxybenzoyl)spiro[1H-indole-3,2'-3,10b-dihydro-1H-pyrrolo[2,1-a]isoquinoline]-2-one
• SMILES: COc1cc(C(=O)[C@H]2[C@@H]3c4ccccc4C=CN3[C@H](C(=O)c3ccc(Br)cc3)[C@]23C(=O)Nc2ccccc23)cc(OC)c1OC
• InChI: InChI=1S/C36H29BrN2O6/c1-43-27-18-22(19-28(44-2)33(27)45-3)31(40)29-30-24-9-5-4-8-20(24)16-17-39(30)34(32(41)21-12-14-23(37)15-13-21)36(29)25-10-6-7-11-26(25)38-35(36)42/h4-19,29-30,34H,1-3H3,(H,38,42)/t29-,30+,34-,36-/m1/s1
• InChIKey: OWJRQVYHNYBVOR-XCRHCGELSA-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 (1'R,3S,3'S,10'bR)-3'-(4-bromobenzoyl)-1'-(3,4,5-trimethoxybenzoyl)spiro[1H-indole-3,2'-3,10b-dihydro-1H-pyrrolo[2,1-a]isoquinoline]-2-one?

The IUPAC name of (1'R,3S,3'S,10'bR)-3'-(4-bromobenzoyl)-1'-(3,4,5-trimethoxybenzoyl)spiro[1H-indole-3,2'-3,10b-dihydro-1H-pyrrolo[2,1-a]isoquinoline]-2-one (CID 99680464) is (1'R,3S,3'S,10'bR)-3'-(4-bromobenzoyl)-1'-(3,4,5-trimethoxybenzoyl)spiro[1H-indole-3,2'-3,10b-dihydro-1H-pyrrolo[2,1-a]isoquinoline]-2-one.

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

The canonical SMILES for (1'R,3S,3'S,10'bR)-3'-(4-bromobenzoyl)-1'-(3,4,5-trimethoxybenzoyl)spiro[1H-indole-3,2'-3,10b-dihydro-1H-pyrrolo[2,1-a]isoquinoline]-2-one is COc1cc(C(=O)[C@H]2[C@@H]3c4ccccc4C=CN3[C@H](C(=O)c3ccc(Br)cc3)[C@]23C(=O)Nc2ccccc23)cc(OC)c1OC.

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

The InChIKey is OWJRQVYHNYBVOR-XCRHCGELSA-N. The full InChI is InChI=1S/C36H29BrN2O6/c1-43-27-18-22(19-28(44-2)33(27)45-3)31(40)29-30-24-9-5-4-8-20(24)16-17-39(30)34(32(41)21-12-14-23(37)15-13-21)36(29)25-10-6-7-11-26(25)38-35(36)42/h4-19,29-30,34H,1-3H3,(H,38,42)/t29-,30+,34-,36-/m1/s1.

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

(1'R,3S,3'S,10'bR)-3'-(4-bromobenzoyl)-1'-(3,4,5-trimethoxybenzoyl)spiro[1H-indole-3,2'-3,10b-dihydro-1H-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 (1'R,3S,3'S,10'bR)-3'-(4-bromobenzoyl)-1'-(3,4,5-trimethoxybenzoyl)spiro[1H-indole-3,2'-3,10b-dihydro-1H-pyrrolo[2,1-a]isoquinoline]-2-one is sourced from PubChem (CID 99680464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).