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

C36H30N2O5 — CID 100880058

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

(2'R,3R,3'S,10'bR)-3'-(3,4-dimethoxybenzoyl)-2'-(4-methylbenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one (PubChem CID 100880058) has the molecular formula C36H30N2O5 and a molecular weight of 570.65 g/mol. Its IUPAC name is (2'R,3R,3'S,10'bR)-3'-(3,4-dimethoxybenzoyl)-2'-(4-methylbenzoyl)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'bR)-3'-(3,4-dimethoxybenzoyl)-2'-(4-methylbenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
• PubChem CID: 100880058
• Molecular Formula: C36H30N2O5
• Molecular Weight: 570.65 g/mol
• Exact Mass: 570.22
• IUPAC Name: (2'R,3R,3'S,10'bR)-3'-(3,4-dimethoxybenzoyl)-2'-(4-methylbenzoyl)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)c3ccc(C)cc3)[C@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=CN23)cc1OC
• InChI: InChI=1S/C36H30N2O5/c1-21-12-14-23(15-13-21)32(39)30-31(33(40)24-16-17-28(42-2)29(20-24)43-3)38-19-18-22-8-4-5-9-25(22)34(38)36(30)26-10-6-7-11-27(26)37-35(36)41/h4-20,30-31,34H,1-3H3,(H,37,41)/t30-,31+,34-,36+/m1/s1
• InChIKey: MDQVAYPVZSDNQY-XWSGIVAFSA-N
• XLogP: 5.99
• 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	570.65
LogP ≤ 5	5.99
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'bR)-3'-(3,4-dimethoxybenzoyl)-2'-(4-methylbenzoyl)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'bR)-3'-(3,4-dimethoxybenzoyl)-2'-(4-methylbenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one (CID 100880058) is (2'R,3R,3'S,10'bR)-3'-(3,4-dimethoxybenzoyl)-2'-(4-methylbenzoyl)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'bR)-3'-(3,4-dimethoxybenzoyl)-2'-(4-methylbenzoyl)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'bR)-3'-(3,4-dimethoxybenzoyl)-2'-(4-methylbenzoyl)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)c3ccc(C)cc3)[C@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=CN23)cc1OC.

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

The InChIKey is MDQVAYPVZSDNQY-XWSGIVAFSA-N. The full InChI is InChI=1S/C36H30N2O5/c1-21-12-14-23(15-13-21)32(39)30-31(33(40)24-16-17-28(42-2)29(20-24)43-3)38-19-18-22-8-4-5-9-25(22)34(38)36(30)26-10-6-7-11-27(26)37-35(36)41/h4-20,30-31,34H,1-3H3,(H,37,41)/t30-,31+,34-,36+/m1/s1.

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

(2'R,3R,3'S,10'bR)-3'-(3,4-dimethoxybenzoyl)-2'-(4-methylbenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one has a molecular weight of 570.65 g/mol, XLogP of 5.99, 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'bR)-3'-(3,4-dimethoxybenzoyl)-2'-(4-methylbenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one is sourced from PubChem (CID 100880058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).