(1'S,2'S,3R,3'aS)-1'-(4-chlorobenzoyl)-7'-methyl-2'-(pyridine-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one

C33H24ClN3O3 — CID 100881129

About (1'S,2'S,3R,3'aS)-1'-(4-chlorobenzoyl)-7'-methyl-2'-(pyridine-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one

(1'S,2'S,3R,3'aS)-1'-(4-chlorobenzoyl)-7'-methyl-2'-(pyridine-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (PubChem CID 100881129) has the molecular formula C33H24ClN3O3 and a molecular weight of 546.03 g/mol. Its IUPAC name is (1'S,2'S,3R,3'aS)-1'-(4-chlorobenzoyl)-7'-methyl-2'-(pyridine-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one.

Molecular Properties

• Compound Name: (1'S,2'S,3R,3'aS)-1'-(4-chlorobenzoyl)-7'-methyl-2'-(pyridine-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• PubChem CID: 100881129
• Molecular Formula: C33H24ClN3O3
• Molecular Weight: 546.03 g/mol
• Exact Mass: 545.15
• IUPAC Name: (1'S,2'S,3R,3'aS)-1'-(4-chlorobenzoyl)-7'-methyl-2'-(pyridine-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• SMILES: Cc1ccc2c(c1)C=C[C@@H]1N2[C@H](C(=O)c2ccc(Cl)cc2)[C@@H](C(=O)c2ccccn2)[C@]12C(=O)Nc1ccccc12
• InChI: InChI=1S/C33H24ClN3O3/c1-19-9-15-26-21(18-19)12-16-27-33(23-6-2-3-7-24(23)36-32(33)40)28(31(39)25-8-4-5-17-35-25)29(37(26)27)30(38)20-10-13-22(34)14-11-20/h2-18,27-29H,1H3,(H,36,40)/t27-,28-,29-,33+/m0/s1
• InChIKey: LNTPTLAVZQVZQM-AGKKXDHOSA-N
• XLogP: 5.90
• TPSA: 79.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.03
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1'S,2'S,3R,3'aS)-1'-(4-chlorobenzoyl)-7'-methyl-2'-(pyridine-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

The IUPAC name of (1'S,2'S,3R,3'aS)-1'-(4-chlorobenzoyl)-7'-methyl-2'-(pyridine-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (CID 100881129) is (1'S,2'S,3R,3'aS)-1'-(4-chlorobenzoyl)-7'-methyl-2'-(pyridine-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one.

What is the SMILES notation for (1'S,2'S,3R,3'aS)-1'-(4-chlorobenzoyl)-7'-methyl-2'-(pyridine-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

The canonical SMILES for (1'S,2'S,3R,3'aS)-1'-(4-chlorobenzoyl)-7'-methyl-2'-(pyridine-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is Cc1ccc2c(c1)C=C[C@@H]1N2[C@H](C(=O)c2ccc(Cl)cc2)[C@@H](C(=O)c2ccccn2)[C@]12C(=O)Nc1ccccc12.

What is the InChIKey of (1'S,2'S,3R,3'aS)-1'-(4-chlorobenzoyl)-7'-methyl-2'-(pyridine-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

The InChIKey is LNTPTLAVZQVZQM-AGKKXDHOSA-N. The full InChI is InChI=1S/C33H24ClN3O3/c1-19-9-15-26-21(18-19)12-16-27-33(23-6-2-3-7-24(23)36-32(33)40)28(31(39)25-8-4-5-17-35-25)29(37(26)27)30(38)20-10-13-22(34)14-11-20/h2-18,27-29H,1H3,(H,36,40)/t27-,28-,29-,33+/m0/s1.

What are the key properties of (1'S,2'S,3R,3'aS)-1'-(4-chlorobenzoyl)-7'-methyl-2'-(pyridine-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

(1'S,2'S,3R,3'aS)-1'-(4-chlorobenzoyl)-7'-methyl-2'-(pyridine-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one has a molecular weight of 546.03 g/mol, XLogP of 5.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1'S,2'S,3R,3'aS)-1'-(4-chlorobenzoyl)-7'-methyl-2'-(pyridine-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is sourced from PubChem (CID 100881129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).