3'-(2-chlorobenzoyl)-2'-(pyridine-3-carbonyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one

C32H22ClN3O3 — CID 4890682

About 3'-(2-chlorobenzoyl)-2'-(pyridine-3-carbonyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one

3'-(2-chlorobenzoyl)-2'-(pyridine-3-carbonyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one (PubChem CID 4890682) has the molecular formula C32H22ClN3O3 and a molecular weight of 532.00 g/mol. Its IUPAC name is 3'-(2-chlorobenzoyl)-2'-(pyridine-3-carbonyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one.

Molecular Properties

• Compound Name: 3'-(2-chlorobenzoyl)-2'-(pyridine-3-carbonyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
• PubChem CID: 4890682
• Molecular Formula: C32H22ClN3O3
• Molecular Weight: 532.00 g/mol
• Exact Mass: 531.13
• IUPAC Name: 3'-(2-chlorobenzoyl)-2'-(pyridine-3-carbonyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
• SMILES: O=C(c1ccccc1Cl)C1C(C(=O)c2cccnc2)C2(C(=O)Nc3ccccc32)C2c3ccccc3C=CN12
• InChI: InChI=1S/C32H22ClN3O3/c33-24-13-5-3-11-22(24)29(38)27-26(28(37)20-9-7-16-34-18-20)32(23-12-4-6-14-25(23)35-31(32)39)30-21-10-2-1-8-19(21)15-17-36(27)30/h1-18,26-27,30H,(H,35,39)
• InChIKey: UUAJFZUFUPTRPO-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 79.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.00
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3'-(2-chlorobenzoyl)-2'-(pyridine-3-carbonyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one?

The IUPAC name of 3'-(2-chlorobenzoyl)-2'-(pyridine-3-carbonyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one (CID 4890682) is 3'-(2-chlorobenzoyl)-2'-(pyridine-3-carbonyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one.

What is the SMILES notation for 3'-(2-chlorobenzoyl)-2'-(pyridine-3-carbonyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one?

The canonical SMILES for 3'-(2-chlorobenzoyl)-2'-(pyridine-3-carbonyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one is O=C(c1ccccc1Cl)C1C(C(=O)c2cccnc2)C2(C(=O)Nc3ccccc32)C2c3ccccc3C=CN12.

What is the InChIKey of 3'-(2-chlorobenzoyl)-2'-(pyridine-3-carbonyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one?

The InChIKey is UUAJFZUFUPTRPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22ClN3O3/c33-24-13-5-3-11-22(24)29(38)27-26(28(37)20-9-7-16-34-18-20)32(23-12-4-6-14-25(23)35-31(32)39)30-21-10-2-1-8-19(21)15-17-36(27)30/h1-18,26-27,30H,(H,35,39).

What are the key properties of 3'-(2-chlorobenzoyl)-2'-(pyridine-3-carbonyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one?

3'-(2-chlorobenzoyl)-2'-(pyridine-3-carbonyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one has a molecular weight of 532.00 g/mol, XLogP of 5.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3'-(2-chlorobenzoyl)-2'-(pyridine-3-carbonyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one is sourced from PubChem (CID 4890682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).