(1'R,2'S,3R,3'aS)-2'-(2,5-dimethoxybenzoyl)-5',7'-dimethyl-1'-(4-methylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one

C38H34N2O5 — CID 100873710

About (1'R,2'S,3R,3'aS)-2'-(2,5-dimethoxybenzoyl)-5',7'-dimethyl-1'-(4-methylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one

(1'R,2'S,3R,3'aS)-2'-(2,5-dimethoxybenzoyl)-5',7'-dimethyl-1'-(4-methylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (PubChem CID 100873710) has the molecular formula C38H34N2O5 and a molecular weight of 598.70 g/mol. Its IUPAC name is (1'R,2'S,3R,3'aS)-2'-(2,5-dimethoxybenzoyl)-5',7'-dimethyl-1'-(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,3R,3'aS)-2'-(2,5-dimethoxybenzoyl)-5',7'-dimethyl-1'-(4-methylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• PubChem CID: 100873710
• Molecular Formula: C38H34N2O5
• Molecular Weight: 598.70 g/mol
• Exact Mass: 598.25
• IUPAC Name: (1'R,2'S,3R,3'aS)-2'-(2,5-dimethoxybenzoyl)-5',7'-dimethyl-1'-(4-methylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• SMILES: COc1ccc(OC)c(C(=O)[C@@H]2[C@H](C(=O)c3ccc(C)cc3)N3c4ccc(C)cc4C(C)=C[C@H]3[C@@]23C(=O)Nc2ccccc23)c1
• InChI: InChI=1S/C38H34N2O5/c1-21-10-13-24(14-11-21)35(41)34-33(36(42)27-20-25(44-4)15-17-31(27)45-5)38(28-8-6-7-9-29(28)39-37(38)43)32-19-23(3)26-18-22(2)12-16-30(26)40(32)34/h6-20,32-34H,1-5H3,(H,39,43)/t32-,33-,34+,38+/m0/s1
• InChIKey: NQJGXAOOWAPGPX-OHVVKICRSA-N
• XLogP: 6.57
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.70
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1'R,2'S,3R,3'aS)-2'-(2,5-dimethoxybenzoyl)-5',7'-dimethyl-1'-(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,3R,3'aS)-2'-(2,5-dimethoxybenzoyl)-5',7'-dimethyl-1'-(4-methylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (CID 100873710) is (1'R,2'S,3R,3'aS)-2'-(2,5-dimethoxybenzoyl)-5',7'-dimethyl-1'-(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,3R,3'aS)-2'-(2,5-dimethoxybenzoyl)-5',7'-dimethyl-1'-(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,3R,3'aS)-2'-(2,5-dimethoxybenzoyl)-5',7'-dimethyl-1'-(4-methylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is COc1ccc(OC)c(C(=O)[C@@H]2[C@H](C(=O)c3ccc(C)cc3)N3c4ccc(C)cc4C(C)=C[C@H]3[C@@]23C(=O)Nc2ccccc23)c1.

What is the InChIKey of (1'R,2'S,3R,3'aS)-2'-(2,5-dimethoxybenzoyl)-5',7'-dimethyl-1'-(4-methylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

The InChIKey is NQJGXAOOWAPGPX-OHVVKICRSA-N. The full InChI is InChI=1S/C38H34N2O5/c1-21-10-13-24(14-11-21)35(41)34-33(36(42)27-20-25(44-4)15-17-31(27)45-5)38(28-8-6-7-9-29(28)39-37(38)43)32-19-23(3)26-18-22(2)12-16-30(26)40(32)34/h6-20,32-34H,1-5H3,(H,39,43)/t32-,33-,34+,38+/m0/s1.

What are the key properties of (1'R,2'S,3R,3'aS)-2'-(2,5-dimethoxybenzoyl)-5',7'-dimethyl-1'-(4-methylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

(1'R,2'S,3R,3'aS)-2'-(2,5-dimethoxybenzoyl)-5',7'-dimethyl-1'-(4-methylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one has a molecular weight of 598.70 g/mol, XLogP of 6.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1'R,2'S,3R,3'aS)-2'-(2,5-dimethoxybenzoyl)-5',7'-dimethyl-1'-(4-methylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is sourced from PubChem (CID 100873710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).