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

C29H23ClN2O4 — CID 124773325

About (1'S,2'R,3S,3'aS)-1'-acetyl-2'-(2-chlorobenzoyl)-7'-methoxyspiro[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-chlorobenzoyl)-7'-methoxyspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (PubChem CID 124773325) has the molecular formula C29H23ClN2O4 and a molecular weight of 498.97 g/mol. Its IUPAC name is (1'S,2'R,3S,3'aS)-1'-acetyl-2'-(2-chlorobenzoyl)-7'-methoxyspiro[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-chlorobenzoyl)-7'-methoxyspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• PubChem CID: 124773325
• Molecular Formula: C29H23ClN2O4
• Molecular Weight: 498.97 g/mol
• Exact Mass: 498.13
• IUPAC Name: (1'S,2'R,3S,3'aS)-1'-acetyl-2'-(2-chlorobenzoyl)-7'-methoxyspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• SMILES: COc1ccc2c(c1)C=C[C@@H]1N2[C@H](C(C)=O)[C@H](C(=O)c2ccccc2Cl)[C@@]12C(=O)Nc1ccccc12
• InChI: InChI=1S/C29H23ClN2O4/c1-16(33)26-25(27(34)19-7-3-5-9-21(19)30)29(20-8-4-6-10-22(20)31-28(29)35)24-14-11-17-15-18(36-2)12-13-23(17)32(24)26/h3-15,24-26H,1-2H3,(H,31,35)/t24-,25+,26+,29-/m0/s1
• InChIKey: CIQOCJARJXPGFH-OSSDZZHWSA-N
• XLogP: 4.91
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.97
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1'S,2'R,3S,3'aS)-1'-acetyl-2'-(2-chlorobenzoyl)-7'-methoxyspiro[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-chlorobenzoyl)-7'-methoxyspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (CID 124773325) is (1'S,2'R,3S,3'aS)-1'-acetyl-2'-(2-chlorobenzoyl)-7'-methoxyspiro[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-chlorobenzoyl)-7'-methoxyspiro[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-chlorobenzoyl)-7'-methoxyspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is COc1ccc2c(c1)C=C[C@@H]1N2[C@H](C(C)=O)[C@H](C(=O)c2ccccc2Cl)[C@@]12C(=O)Nc1ccccc12.

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

The InChIKey is CIQOCJARJXPGFH-OSSDZZHWSA-N. The full InChI is InChI=1S/C29H23ClN2O4/c1-16(33)26-25(27(34)19-7-3-5-9-21(19)30)29(20-8-4-6-10-22(20)31-28(29)35)24-14-11-17-15-18(36-2)12-13-23(17)32(24)26/h3-15,24-26H,1-2H3,(H,31,35)/t24-,25+,26+,29-/m0/s1.

What are the key properties of (1'S,2'R,3S,3'aS)-1'-acetyl-2'-(2-chlorobenzoyl)-7'-methoxyspiro[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-chlorobenzoyl)-7'-methoxyspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one has a molecular weight of 498.97 g/mol, XLogP of 4.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1'S,2'R,3S,3'aS)-1'-acetyl-2'-(2-chlorobenzoyl)-7'-methoxyspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is sourced from PubChem (CID 124773325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).