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

C35H27ClN2O3 — CID 98326696

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

(1'R,2'S,3S,3'aR)-1'-(4-chlorobenzoyl)-7'-methyl-2'-(4-methylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (PubChem CID 98326696) has the molecular formula C35H27ClN2O3 and a molecular weight of 559.07 g/mol. Its IUPAC name is (1'R,2'S,3S,3'aR)-1'-(4-chlorobenzoyl)-7'-methyl-2'-(4-methylbenzoyl)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'aR)-1'-(4-chlorobenzoyl)-7'-methyl-2'-(4-methylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• PubChem CID: 98326696
• Molecular Formula: C35H27ClN2O3
• Molecular Weight: 559.07 g/mol
• Exact Mass: 558.17
• IUPAC Name: (1'R,2'S,3S,3'aR)-1'-(4-chlorobenzoyl)-7'-methyl-2'-(4-methylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• SMILES: Cc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(Cl)cc3)N3c4ccc(C)cc4C=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1
• InChI: InChI=1S/C35H27ClN2O3/c1-20-7-10-22(11-8-20)32(39)30-31(33(40)23-12-15-25(36)16-13-23)38-28-17-9-21(2)19-24(28)14-18-29(38)35(30)26-5-3-4-6-27(26)37-34(35)41/h3-19,29-31H,1-2H3,(H,37,41)/t29-,30+,31-,35+/m1/s1
• InChIKey: IZNQXJDTNLMEAP-IEMSDXTESA-N
• XLogP: 6.81
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.07
LogP ≤ 5	6.81
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'aR)-1'-(4-chlorobenzoyl)-7'-methyl-2'-(4-methylbenzoyl)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'aR)-1'-(4-chlorobenzoyl)-7'-methyl-2'-(4-methylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (CID 98326696) is (1'R,2'S,3S,3'aR)-1'-(4-chlorobenzoyl)-7'-methyl-2'-(4-methylbenzoyl)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'aR)-1'-(4-chlorobenzoyl)-7'-methyl-2'-(4-methylbenzoyl)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'aR)-1'-(4-chlorobenzoyl)-7'-methyl-2'-(4-methylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is Cc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(Cl)cc3)N3c4ccc(C)cc4C=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1.

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

The InChIKey is IZNQXJDTNLMEAP-IEMSDXTESA-N. The full InChI is InChI=1S/C35H27ClN2O3/c1-20-7-10-22(11-8-20)32(39)30-31(33(40)23-12-15-25(36)16-13-23)38-28-17-9-21(2)19-24(28)14-18-29(38)35(30)26-5-3-4-6-27(26)37-34(35)41/h3-19,29-31H,1-2H3,(H,37,41)/t29-,30+,31-,35+/m1/s1.

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

(1'R,2'S,3S,3'aR)-1'-(4-chlorobenzoyl)-7'-methyl-2'-(4-methylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one has a molecular weight of 559.07 g/mol, XLogP of 6.81, 4 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'aR)-1'-(4-chlorobenzoyl)-7'-methyl-2'-(4-methylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is sourced from PubChem (CID 98326696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).