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

C36H30N2O4 — CID 124869432

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

(2'R,3S,3'S,10'bR)-2'-benzoyl-3'-(2-propoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one (PubChem CID 124869432) has the molecular formula C36H30N2O4 and a molecular weight of 554.65 g/mol. Its IUPAC name is (2'R,3S,3'S,10'bR)-2'-benzoyl-3'-(2-propoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one.

Molecular Properties

• Compound Name: (2'R,3S,3'S,10'bR)-2'-benzoyl-3'-(2-propoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
• PubChem CID: 124869432
• Molecular Formula: C36H30N2O4
• Molecular Weight: 554.65 g/mol
• Exact Mass: 554.22
• IUPAC Name: (2'R,3S,3'S,10'bR)-2'-benzoyl-3'-(2-propoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
• SMILES: CCCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccccc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=CN12
• InChI: InChI=1S/C36H30N2O4/c1-2-22-42-29-19-11-8-16-26(29)33(40)31-30(32(39)24-13-4-3-5-14-24)36(27-17-9-10-18-28(27)37-35(36)41)34-25-15-7-6-12-23(25)20-21-38(31)34/h3-21,30-31,34H,2,22H2,1H3,(H,37,41)/t30-,31+,34-,36-/m1/s1
• InChIKey: PMJDCSOSVJQCIR-XKEBTDTJSA-N
• XLogP: 6.46
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.65
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2'R,3S,3'S,10'bR)-2'-benzoyl-3'-(2-propoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one (CID 124869432) is (2'R,3S,3'S,10'bR)-2'-benzoyl-3'-(2-propoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one.

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

The canonical SMILES for (2'R,3S,3'S,10'bR)-2'-benzoyl-3'-(2-propoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one is CCCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccccc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=CN12.

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

The InChIKey is PMJDCSOSVJQCIR-XKEBTDTJSA-N. The full InChI is InChI=1S/C36H30N2O4/c1-2-22-42-29-19-11-8-16-26(29)33(40)31-30(32(39)24-13-4-3-5-14-24)36(27-17-9-10-18-28(27)37-35(36)41)34-25-15-7-6-12-23(25)20-21-38(31)34/h3-21,30-31,34H,2,22H2,1H3,(H,37,41)/t30-,31+,34-,36-/m1/s1.

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

(2'R,3S,3'S,10'bR)-2'-benzoyl-3'-(2-propoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one has a molecular weight of 554.65 g/mol, XLogP of 6.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2'R,3S,3'S,10'bR)-2'-benzoyl-3'-(2-propoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one is sourced from PubChem (CID 124869432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).