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

C35H28N2O5 — CID 124798661

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

(2'R,3R,3'S,10'bS)-2'-benzoyl-3'-(3,4-dimethoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one (PubChem CID 124798661) has the molecular formula C35H28N2O5 and a molecular weight of 556.62 g/mol. Its IUPAC name is (2'R,3R,3'S,10'bS)-2'-benzoyl-3'-(3,4-dimethoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one.

Molecular Properties

• Compound Name: (2'R,3R,3'S,10'bS)-2'-benzoyl-3'-(3,4-dimethoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
• PubChem CID: 124798661
• Molecular Formula: C35H28N2O5
• Molecular Weight: 556.62 g/mol
• Exact Mass: 556.20
• IUPAC Name: (2'R,3R,3'S,10'bS)-2'-benzoyl-3'-(3,4-dimethoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
• SMILES: COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3)[C@]3(C(=O)Nc4ccccc43)[C@@H]3c4ccccc4C=CN23)cc1OC
• InChI: InChI=1S/C35H28N2O5/c1-41-27-17-16-23(20-28(27)42-2)32(39)30-29(31(38)22-11-4-3-5-12-22)35(25-14-8-9-15-26(25)36-34(35)40)33-24-13-7-6-10-21(24)18-19-37(30)33/h3-20,29-30,33H,1-2H3,(H,36,40)/t29-,30+,33+,35+/m1/s1
• InChIKey: LNAWAVUSHKCRMG-ZGFYEYRMSA-N
• XLogP: 5.69
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.62
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2'R,3R,3'S,10'bS)-2'-benzoyl-3'-(3,4-dimethoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one (CID 124798661) is (2'R,3R,3'S,10'bS)-2'-benzoyl-3'-(3,4-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,3R,3'S,10'bS)-2'-benzoyl-3'-(3,4-dimethoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one?

The canonical SMILES for (2'R,3R,3'S,10'bS)-2'-benzoyl-3'-(3,4-dimethoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one is COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3)[C@]3(C(=O)Nc4ccccc43)[C@@H]3c4ccccc4C=CN23)cc1OC.

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

The InChIKey is LNAWAVUSHKCRMG-ZGFYEYRMSA-N. The full InChI is InChI=1S/C35H28N2O5/c1-41-27-17-16-23(20-28(27)42-2)32(39)30-29(31(38)22-11-4-3-5-12-22)35(25-14-8-9-15-26(25)36-34(35)40)33-24-13-7-6-10-21(24)18-19-37(30)33/h3-20,29-30,33H,1-2H3,(H,36,40)/t29-,30+,33+,35+/m1/s1.

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

(2'R,3R,3'S,10'bS)-2'-benzoyl-3'-(3,4-dimethoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one has a molecular weight of 556.62 g/mol, XLogP of 5.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2'R,3R,3'S,10'bS)-2'-benzoyl-3'-(3,4-dimethoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one is sourced from PubChem (CID 124798661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).