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

C37H28N2O6 — CID 98453710

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

(2'S,3R,3'R,10'bR)-2'-(1-benzofuran-2-carbonyl)-3'-(2,5-dimethoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one (PubChem CID 98453710) has the molecular formula C37H28N2O6 and a molecular weight of 596.64 g/mol. Its IUPAC name is (2'S,3R,3'R,10'bR)-2'-(1-benzofuran-2-carbonyl)-3'-(2,5-dimethoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one.

Molecular Properties

• Compound Name: (2'S,3R,3'R,10'bR)-2'-(1-benzofuran-2-carbonyl)-3'-(2,5-dimethoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
• PubChem CID: 98453710
• Molecular Formula: C37H28N2O6
• Molecular Weight: 596.64 g/mol
• Exact Mass: 596.19
• IUPAC Name: (2'S,3R,3'R,10'bR)-2'-(1-benzofuran-2-carbonyl)-3'-(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)c3cc4ccccc4o3)[C@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=CN23)c1
• InChI: InChI=1S/C37H28N2O6/c1-43-23-15-16-29(44-2)25(20-23)33(40)32-31(34(41)30-19-22-10-4-8-14-28(22)45-30)37(26-12-6-7-13-27(26)38-36(37)42)35-24-11-5-3-9-21(24)17-18-39(32)35/h3-20,31-32,35H,1-2H3,(H,38,42)/t31-,32+,35+,37-/m0/s1
• InChIKey: JIPODKDVDMSERV-RPWYQEBTSA-N
• XLogP: 6.43
• TPSA: 98.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.64
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2'S,3R,3'R,10'bR)-2'-(1-benzofuran-2-carbonyl)-3'-(2,5-dimethoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one (CID 98453710) is (2'S,3R,3'R,10'bR)-2'-(1-benzofuran-2-carbonyl)-3'-(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'S,3R,3'R,10'bR)-2'-(1-benzofuran-2-carbonyl)-3'-(2,5-dimethoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one?

The canonical SMILES for (2'S,3R,3'R,10'bR)-2'-(1-benzofuran-2-carbonyl)-3'-(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)c3cc4ccccc4o3)[C@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=CN23)c1.

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

The InChIKey is JIPODKDVDMSERV-RPWYQEBTSA-N. The full InChI is InChI=1S/C37H28N2O6/c1-43-23-15-16-29(44-2)25(20-23)33(40)32-31(34(41)30-19-22-10-4-8-14-28(22)45-30)37(26-12-6-7-13-27(26)38-36(37)42)35-24-11-5-3-9-21(24)17-18-39(32)35/h3-20,31-32,35H,1-2H3,(H,38,42)/t31-,32+,35+,37-/m0/s1.

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

(2'S,3R,3'R,10'bR)-2'-(1-benzofuran-2-carbonyl)-3'-(2,5-dimethoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one has a molecular weight of 596.64 g/mol, XLogP of 6.43, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2'S,3R,3'R,10'bR)-2'-(1-benzofuran-2-carbonyl)-3'-(2,5-dimethoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one is sourced from PubChem (CID 98453710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).