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

C36H29ClN2O3 — CID 124770215

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

(1'R,2'S,3S,3'aS)-1'-(2-chlorobenzoyl)-2'-(4-propylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (PubChem CID 124770215) has the molecular formula C36H29ClN2O3 and a molecular weight of 573.09 g/mol. Its IUPAC name is (1'R,2'S,3S,3'aS)-1'-(2-chlorobenzoyl)-2'-(4-propylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one.

Molecular Properties

• Compound Name: (1'R,2'S,3S,3'aS)-1'-(2-chlorobenzoyl)-2'-(4-propylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• PubChem CID: 124770215
• Molecular Formula: C36H29ClN2O3
• Molecular Weight: 573.09 g/mol
• Exact Mass: 572.19
• IUPAC Name: (1'R,2'S,3S,3'aS)-1'-(2-chlorobenzoyl)-2'-(4-propylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• SMILES: CCCc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3Cl)N3c4ccccc4C=C[C@H]3[C@]23C(=O)Nc2ccccc23)cc1
• InChI: InChI=1S/C36H29ClN2O3/c1-2-9-22-16-18-24(19-17-22)33(40)31-32(34(41)25-11-4-6-13-27(25)37)39-29-15-8-3-10-23(29)20-21-30(39)36(31)26-12-5-7-14-28(26)38-35(36)42/h3-8,10-21,30-32H,2,9H2,1H3,(H,38,42)/t30-,31-,32+,36-/m0/s1
• InChIKey: KRAWAVSRNVXMPA-GSFCIGPDSA-N
• XLogP: 7.15
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.09
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (1'R,2'S,3S,3'aS)-1'-(2-chlorobenzoyl)-2'-(4-propylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (CID 124770215) is (1'R,2'S,3S,3'aS)-1'-(2-chlorobenzoyl)-2'-(4-propylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one.

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

The canonical SMILES for (1'R,2'S,3S,3'aS)-1'-(2-chlorobenzoyl)-2'-(4-propylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is CCCc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3Cl)N3c4ccccc4C=C[C@H]3[C@]23C(=O)Nc2ccccc23)cc1.

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

The InChIKey is KRAWAVSRNVXMPA-GSFCIGPDSA-N. The full InChI is InChI=1S/C36H29ClN2O3/c1-2-9-22-16-18-24(19-17-22)33(40)31-32(34(41)25-11-4-6-13-27(25)37)39-29-15-8-3-10-23(29)20-21-30(39)36(31)26-12-5-7-14-28(26)38-35(36)42/h3-8,10-21,30-32H,2,9H2,1H3,(H,38,42)/t30-,31-,32+,36-/m0/s1.

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

(1'R,2'S,3S,3'aS)-1'-(2-chlorobenzoyl)-2'-(4-propylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one has a molecular weight of 573.09 g/mol, XLogP of 7.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1'R,2'S,3S,3'aS)-1'-(2-chlorobenzoyl)-2'-(4-propylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is sourced from PubChem (CID 124770215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).