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

C31H26Cl2N2O3 — CID 98453299

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

(1'R,2'S,3R,3'aR)-7'-chloro-2'-(2-chlorobenzoyl)-1'-(2,2-dimethylpropanoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (PubChem CID 98453299) has the molecular formula C31H26Cl2N2O3 and a molecular weight of 545.47 g/mol. Its IUPAC name is (1'R,2'S,3R,3'aR)-7'-chloro-2'-(2-chlorobenzoyl)-1'-(2,2-dimethylpropanoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one.

Molecular Properties

• Compound Name: (1'R,2'S,3R,3'aR)-7'-chloro-2'-(2-chlorobenzoyl)-1'-(2,2-dimethylpropanoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• PubChem CID: 98453299
• Molecular Formula: C31H26Cl2N2O3
• Molecular Weight: 545.47 g/mol
• Exact Mass: 544.13
• IUPAC Name: (1'R,2'S,3R,3'aR)-7'-chloro-2'-(2-chlorobenzoyl)-1'-(2,2-dimethylpropanoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• SMILES: CC(C)(C)C(=O)[C@H]1[C@@H](C(=O)c2ccccc2Cl)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3cc(Cl)ccc3N12
• InChI: InChI=1S/C31H26Cl2N2O3/c1-30(2,3)28(37)26-25(27(36)19-8-4-6-10-21(19)33)31(20-9-5-7-11-22(20)34-29(31)38)24-15-12-17-16-18(32)13-14-23(17)35(24)26/h4-16,24-26H,1-3H3,(H,34,38)/t24-,25+,26-,31-/m1/s1
• InChIKey: AZKFRKYWHBXYFA-FVCFNFBRSA-N
• XLogP: 6.58
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.47
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (1'R,2'S,3R,3'aR)-7'-chloro-2'-(2-chlorobenzoyl)-1'-(2,2-dimethylpropanoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

The IUPAC name of (1'R,2'S,3R,3'aR)-7'-chloro-2'-(2-chlorobenzoyl)-1'-(2,2-dimethylpropanoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (CID 98453299) is (1'R,2'S,3R,3'aR)-7'-chloro-2'-(2-chlorobenzoyl)-1'-(2,2-dimethylpropanoyl)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,3R,3'aR)-7'-chloro-2'-(2-chlorobenzoyl)-1'-(2,2-dimethylpropanoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

The canonical SMILES for (1'R,2'S,3R,3'aR)-7'-chloro-2'-(2-chlorobenzoyl)-1'-(2,2-dimethylpropanoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is CC(C)(C)C(=O)[C@H]1[C@@H](C(=O)c2ccccc2Cl)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3cc(Cl)ccc3N12.

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

The InChIKey is AZKFRKYWHBXYFA-FVCFNFBRSA-N. The full InChI is InChI=1S/C31H26Cl2N2O3/c1-30(2,3)28(37)26-25(27(36)19-8-4-6-10-21(19)33)31(20-9-5-7-11-22(20)34-29(31)38)24-15-12-17-16-18(32)13-14-23(17)35(24)26/h4-16,24-26H,1-3H3,(H,34,38)/t24-,25+,26-,31-/m1/s1.

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

(1'R,2'S,3R,3'aR)-7'-chloro-2'-(2-chlorobenzoyl)-1'-(2,2-dimethylpropanoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one has a molecular weight of 545.47 g/mol, XLogP of 6.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1'R,2'S,3R,3'aR)-7'-chloro-2'-(2-chlorobenzoyl)-1'-(2,2-dimethylpropanoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is sourced from PubChem (CID 98453299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).