(1'S,2'R,3R,3'aS)-2'-benzoyl-1'-(4-chlorobenzoyl)-5'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one

C34H25ClN2O3 — CID 124773307

About (1'S,2'R,3R,3'aS)-2'-benzoyl-1'-(4-chlorobenzoyl)-5'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one

(1'S,2'R,3R,3'aS)-2'-benzoyl-1'-(4-chlorobenzoyl)-5'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (PubChem CID 124773307) has the molecular formula C34H25ClN2O3 and a molecular weight of 545.04 g/mol. Its IUPAC name is (1'S,2'R,3R,3'aS)-2'-benzoyl-1'-(4-chlorobenzoyl)-5'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one.

Molecular Properties

• Compound Name: (1'S,2'R,3R,3'aS)-2'-benzoyl-1'-(4-chlorobenzoyl)-5'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• PubChem CID: 124773307
• Molecular Formula: C34H25ClN2O3
• Molecular Weight: 545.04 g/mol
• Exact Mass: 544.16
• IUPAC Name: (1'S,2'R,3R,3'aS)-2'-benzoyl-1'-(4-chlorobenzoyl)-5'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• SMILES: CC1=C[C@@H]2N(c3ccccc31)[C@H](C(=O)c1ccc(Cl)cc1)[C@H](C(=O)c1ccccc1)[C@]21C(=O)Nc2ccccc21
• InChI: InChI=1S/C34H25ClN2O3/c1-20-19-28-34(25-12-6-7-13-26(25)36-33(34)40)29(31(38)21-9-3-2-4-10-21)30(32(39)22-15-17-23(35)18-16-22)37(28)27-14-8-5-11-24(20)27/h2-19,28-30H,1H3,(H,36,40)/t28-,29+,30-,34+/m0/s1
• InChIKey: BRXVSJPHZYSPQO-CTMYTVLESA-N
• XLogP: 6.59
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.04
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (1'S,2'R,3R,3'aS)-2'-benzoyl-1'-(4-chlorobenzoyl)-5'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

The IUPAC name of (1'S,2'R,3R,3'aS)-2'-benzoyl-1'-(4-chlorobenzoyl)-5'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (CID 124773307) is (1'S,2'R,3R,3'aS)-2'-benzoyl-1'-(4-chlorobenzoyl)-5'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one.

What is the SMILES notation for (1'S,2'R,3R,3'aS)-2'-benzoyl-1'-(4-chlorobenzoyl)-5'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

The canonical SMILES for (1'S,2'R,3R,3'aS)-2'-benzoyl-1'-(4-chlorobenzoyl)-5'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is CC1=C[C@@H]2N(c3ccccc31)[C@H](C(=O)c1ccc(Cl)cc1)[C@H](C(=O)c1ccccc1)[C@]21C(=O)Nc2ccccc21.

What is the InChIKey of (1'S,2'R,3R,3'aS)-2'-benzoyl-1'-(4-chlorobenzoyl)-5'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

The InChIKey is BRXVSJPHZYSPQO-CTMYTVLESA-N. The full InChI is InChI=1S/C34H25ClN2O3/c1-20-19-28-34(25-12-6-7-13-26(25)36-33(34)40)29(31(38)21-9-3-2-4-10-21)30(32(39)22-15-17-23(35)18-16-22)37(28)27-14-8-5-11-24(20)27/h2-19,28-30H,1H3,(H,36,40)/t28-,29+,30-,34+/m0/s1.

What are the key properties of (1'S,2'R,3R,3'aS)-2'-benzoyl-1'-(4-chlorobenzoyl)-5'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

(1'S,2'R,3R,3'aS)-2'-benzoyl-1'-(4-chlorobenzoyl)-5'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one has a molecular weight of 545.04 g/mol, XLogP of 6.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1'S,2'R,3R,3'aS)-2'-benzoyl-1'-(4-chlorobenzoyl)-5'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is sourced from PubChem (CID 124773307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).