(1'S,2'R,3S,3'aS)-1'-acetyl-2'-(2,4-dichlorobenzoyl)-7'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one

C29H22Cl2N2O3 — CID 100846810

About (1'S,2'R,3S,3'aS)-1'-acetyl-2'-(2,4-dichlorobenzoyl)-7'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one

(1'S,2'R,3S,3'aS)-1'-acetyl-2'-(2,4-dichlorobenzoyl)-7'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (PubChem CID 100846810) has the molecular formula C29H22Cl2N2O3 and a molecular weight of 517.41 g/mol. Its IUPAC name is (1'S,2'R,3S,3'aS)-1'-acetyl-2'-(2,4-dichlorobenzoyl)-7'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one.

Molecular Properties

• Compound Name: (1'S,2'R,3S,3'aS)-1'-acetyl-2'-(2,4-dichlorobenzoyl)-7'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• PubChem CID: 100846810
• Molecular Formula: C29H22Cl2N2O3
• Molecular Weight: 517.41 g/mol
• Exact Mass: 516.10
• IUPAC Name: (1'S,2'R,3S,3'aS)-1'-acetyl-2'-(2,4-dichlorobenzoyl)-7'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• SMILES: CC(=O)[C@@H]1[C@H](C(=O)c2ccc(Cl)cc2Cl)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2C=Cc3cc(C)ccc3N12
• InChI: InChI=1S/C29H22Cl2N2O3/c1-15-7-11-23-17(13-15)8-12-24-29(20-5-3-4-6-22(20)32-28(29)36)25(26(16(2)34)33(23)24)27(35)19-10-9-18(30)14-21(19)31/h3-14,24-26H,1-2H3,(H,32,36)/t24-,25+,26+,29-/m0/s1
• InChIKey: GKISSFMKIWYFDS-OSSDZZHWSA-N
• XLogP: 5.86
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.41
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (1'S,2'R,3S,3'aS)-1'-acetyl-2'-(2,4-dichlorobenzoyl)-7'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

The IUPAC name of (1'S,2'R,3S,3'aS)-1'-acetyl-2'-(2,4-dichlorobenzoyl)-7'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (CID 100846810) is (1'S,2'R,3S,3'aS)-1'-acetyl-2'-(2,4-dichlorobenzoyl)-7'-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,3S,3'aS)-1'-acetyl-2'-(2,4-dichlorobenzoyl)-7'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

The canonical SMILES for (1'S,2'R,3S,3'aS)-1'-acetyl-2'-(2,4-dichlorobenzoyl)-7'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is CC(=O)[C@@H]1[C@H](C(=O)c2ccc(Cl)cc2Cl)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2C=Cc3cc(C)ccc3N12.

What is the InChIKey of (1'S,2'R,3S,3'aS)-1'-acetyl-2'-(2,4-dichlorobenzoyl)-7'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

The InChIKey is GKISSFMKIWYFDS-OSSDZZHWSA-N. The full InChI is InChI=1S/C29H22Cl2N2O3/c1-15-7-11-23-17(13-15)8-12-24-29(20-5-3-4-6-22(20)32-28(29)36)25(26(16(2)34)33(23)24)27(35)19-10-9-18(30)14-21(19)31/h3-14,24-26H,1-2H3,(H,32,36)/t24-,25+,26+,29-/m0/s1.

What are the key properties of (1'S,2'R,3S,3'aS)-1'-acetyl-2'-(2,4-dichlorobenzoyl)-7'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

(1'S,2'R,3S,3'aS)-1'-acetyl-2'-(2,4-dichlorobenzoyl)-7'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one has a molecular weight of 517.41 g/mol, XLogP of 5.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1'S,2'R,3S,3'aS)-1'-acetyl-2'-(2,4-dichlorobenzoyl)-7'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is sourced from PubChem (CID 100846810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).