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

C36H30N2O5 — CID 124818316

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

(2'S,3S,3'R,10'bS)-2'-(2,5-dimethoxybenzoyl)-3'-(4-methylbenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one (PubChem CID 124818316) has the molecular formula C36H30N2O5 and a molecular weight of 570.65 g/mol. Its IUPAC name is (2'S,3S,3'R,10'bS)-2'-(2,5-dimethoxybenzoyl)-3'-(4-methylbenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one.

Molecular Properties

• Compound Name: (2'S,3S,3'R,10'bS)-2'-(2,5-dimethoxybenzoyl)-3'-(4-methylbenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
• PubChem CID: 124818316
• Molecular Formula: C36H30N2O5
• Molecular Weight: 570.65 g/mol
• Exact Mass: 570.22
• IUPAC Name: (2'S,3S,3'R,10'bS)-2'-(2,5-dimethoxybenzoyl)-3'-(4-methylbenzoyl)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(C)cc3)N3C=Cc4ccccc4[C@H]3[C@]23C(=O)Nc2ccccc23)c1
• InChI: InChI=1S/C36H30N2O5/c1-21-12-14-23(15-13-21)32(39)31-30(33(40)26-20-24(42-2)16-17-29(26)43-3)36(27-10-6-7-11-28(27)37-35(36)41)34-25-9-5-4-8-22(25)18-19-38(31)34/h4-20,30-31,34H,1-3H3,(H,37,41)/t30-,31+,34-,36+/m0/s1
• InChIKey: AVMJEHWRTVYLQJ-MXMCVKMKSA-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'S,3S,3'R,10'bS)-2'-(2,5-dimethoxybenzoyl)-3'-(4-methylbenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one?

The IUPAC name of (2'S,3S,3'R,10'bS)-2'-(2,5-dimethoxybenzoyl)-3'-(4-methylbenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one (CID 124818316) is (2'S,3S,3'R,10'bS)-2'-(2,5-dimethoxybenzoyl)-3'-(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'S,3S,3'R,10'bS)-2'-(2,5-dimethoxybenzoyl)-3'-(4-methylbenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one?

The canonical SMILES for (2'S,3S,3'R,10'bS)-2'-(2,5-dimethoxybenzoyl)-3'-(4-methylbenzoyl)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(C)cc3)N3C=Cc4ccccc4[C@H]3[C@]23C(=O)Nc2ccccc23)c1.

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

The InChIKey is AVMJEHWRTVYLQJ-MXMCVKMKSA-N. The full InChI is InChI=1S/C36H30N2O5/c1-21-12-14-23(15-13-21)32(39)31-30(33(40)26-20-24(42-2)16-17-29(26)43-3)36(27-10-6-7-11-28(27)37-35(36)41)34-25-9-5-4-8-22(25)18-19-38(31)34/h4-20,30-31,34H,1-3H3,(H,37,41)/t30-,31+,34-,36+/m0/s1.

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

(2'S,3S,3'R,10'bS)-2'-(2,5-dimethoxybenzoyl)-3'-(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'S,3S,3'R,10'bS)-2'-(2,5-dimethoxybenzoyl)-3'-(4-methylbenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one is sourced from PubChem (CID 124818316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).