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

C37H32N2O5 — CID 98453543

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

(2'S,3R,3'R,10'bR)-2'-(3-methoxybenzoyl)-3'-(4-propan-2-yloxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one (PubChem CID 98453543) has the molecular formula C37H32N2O5 and a molecular weight of 584.67 g/mol. Its IUPAC name is (2'S,3R,3'R,10'bR)-2'-(3-methoxybenzoyl)-3'-(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'R,10'bR)-2'-(3-methoxybenzoyl)-3'-(4-propan-2-yloxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
• PubChem CID: 98453543
• Molecular Formula: C37H32N2O5
• Molecular Weight: 584.67 g/mol
• Exact Mass: 584.23
• IUPAC Name: (2'S,3R,3'R,10'bR)-2'-(3-methoxybenzoyl)-3'-(4-propan-2-yloxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
• SMILES: COc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(OC(C)C)cc3)N3C=Cc4ccccc4[C@@H]3[C@@]23C(=O)Nc2ccccc23)c1
• InChI: InChI=1S/C37H32N2O5/c1-22(2)44-26-17-15-24(16-18-26)34(41)32-31(33(40)25-10-8-11-27(21-25)43-3)37(29-13-6-7-14-30(29)38-36(37)42)35-28-12-5-4-9-23(28)19-20-39(32)35/h4-22,31-32,35H,1-3H3,(H,38,42)/t31-,32+,35+,37-/m0/s1
• InChIKey: UMMQGOHIGAQDJS-RPWYQEBTSA-N
• XLogP: 6.46
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.67
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2'S,3R,3'R,10'bR)-2'-(3-methoxybenzoyl)-3'-(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'R,10'bR)-2'-(3-methoxybenzoyl)-3'-(4-propan-2-yloxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one (CID 98453543) is (2'S,3R,3'R,10'bR)-2'-(3-methoxybenzoyl)-3'-(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'R,10'bR)-2'-(3-methoxybenzoyl)-3'-(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'R,10'bR)-2'-(3-methoxybenzoyl)-3'-(4-propan-2-yloxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one is COc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(OC(C)C)cc3)N3C=Cc4ccccc4[C@@H]3[C@@]23C(=O)Nc2ccccc23)c1.

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

The InChIKey is UMMQGOHIGAQDJS-RPWYQEBTSA-N. The full InChI is InChI=1S/C37H32N2O5/c1-22(2)44-26-17-15-24(16-18-26)34(41)32-31(33(40)25-10-8-11-27(21-25)43-3)37(29-13-6-7-14-30(29)38-36(37)42)35-28-12-5-4-9-23(28)19-20-39(32)35/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'R,10'bR)-2'-(3-methoxybenzoyl)-3'-(4-propan-2-yloxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one?

(2'S,3R,3'R,10'bR)-2'-(3-methoxybenzoyl)-3'-(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 584.67 g/mol, XLogP of 6.46, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2'S,3R,3'R,10'bR)-2'-(3-methoxybenzoyl)-3'-(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 98453543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).