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

C37H32N2O4 — CID 98302615

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

(2'S,3R,3'S,10'bR)-3'-(4-methylbenzoyl)-2'-(4-propan-2-yloxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one (PubChem CID 98302615) has the molecular formula C37H32N2O4 and a molecular weight of 568.67 g/mol. Its IUPAC name is (2'S,3R,3'S,10'bR)-3'-(4-methylbenzoyl)-2'-(4-propan-2-yloxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one.

Molecular Properties

• Compound Name: (2'S,3R,3'S,10'bR)-3'-(4-methylbenzoyl)-2'-(4-propan-2-yloxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
• PubChem CID: 98302615
• Molecular Formula: C37H32N2O4
• Molecular Weight: 568.67 g/mol
• Exact Mass: 568.24
• IUPAC Name: (2'S,3R,3'S,10'bR)-3'-(4-methylbenzoyl)-2'-(4-propan-2-yloxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
• SMILES: Cc1ccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccc(OC(C)C)cc3)[C@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=CN23)cc1
• InChI: InChI=1S/C37H32N2O4/c1-22(2)43-27-18-16-25(17-19-27)33(40)31-32(34(41)26-14-12-23(3)13-15-26)39-21-20-24-8-4-5-9-28(24)35(39)37(31)29-10-6-7-11-30(29)38-36(37)42/h4-22,31-32,35H,1-3H3,(H,38,42)/t31-,32-,35+,37-/m0/s1
• InChIKey: RLTCJDAEMNMABT-RWLYWVGSSA-N
• XLogP: 6.76
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.67
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2'S,3R,3'S,10'bR)-3'-(4-methylbenzoyl)-2'-(4-propan-2-yloxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one (CID 98302615) is (2'S,3R,3'S,10'bR)-3'-(4-methylbenzoyl)-2'-(4-propan-2-yloxybenzoyl)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'S,10'bR)-3'-(4-methylbenzoyl)-2'-(4-propan-2-yloxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one?

The canonical SMILES for (2'S,3R,3'S,10'bR)-3'-(4-methylbenzoyl)-2'-(4-propan-2-yloxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one is Cc1ccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccc(OC(C)C)cc3)[C@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=CN23)cc1.

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

The InChIKey is RLTCJDAEMNMABT-RWLYWVGSSA-N. The full InChI is InChI=1S/C37H32N2O4/c1-22(2)43-27-18-16-25(17-19-27)33(40)31-32(34(41)26-14-12-23(3)13-15-26)39-21-20-24-8-4-5-9-28(24)35(39)37(31)29-10-6-7-11-30(29)38-36(37)42/h4-22,31-32,35H,1-3H3,(H,38,42)/t31-,32-,35+,37-/m0/s1.

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

(2'S,3R,3'S,10'bR)-3'-(4-methylbenzoyl)-2'-(4-propan-2-yloxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one has a molecular weight of 568.67 g/mol, XLogP of 6.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2'S,3R,3'S,10'bR)-3'-(4-methylbenzoyl)-2'-(4-propan-2-yloxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one is sourced from PubChem (CID 98302615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).