(1'R,2'S,3S,3'aS)-2'-(2,5-dimethoxybenzoyl)-1'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one

C33H26N2O5S — CID 124770466

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

(1'R,2'S,3S,3'aS)-2'-(2,5-dimethoxybenzoyl)-1'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (PubChem CID 124770466) has the molecular formula C33H26N2O5S and a molecular weight of 562.65 g/mol. Its IUPAC name is (1'R,2'S,3S,3'aS)-2'-(2,5-dimethoxybenzoyl)-1'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one.

Molecular Properties

• Compound Name: (1'R,2'S,3S,3'aS)-2'-(2,5-dimethoxybenzoyl)-1'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• PubChem CID: 124770466
• Molecular Formula: C33H26N2O5S
• Molecular Weight: 562.65 g/mol
• Exact Mass: 562.16
• IUPAC Name: (1'R,2'S,3S,3'aS)-2'-(2,5-dimethoxybenzoyl)-1'-(thiophene-2-carbonyl)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)c3cccs3)N3c4ccccc4C=C[C@H]3[C@]23C(=O)Nc2ccccc23)c1
• InChI: InChI=1S/C33H26N2O5S/c1-39-20-14-15-25(40-2)21(18-20)30(36)28-29(31(37)26-12-7-17-41-26)35-24-11-6-3-8-19(24)13-16-27(35)33(28)22-9-4-5-10-23(22)34-32(33)38/h3-18,27-29H,1-2H3,(H,34,38)/t27-,28-,29+,33-/m0/s1
• InChIKey: TXPDZRGFCPSHFU-MKYOLNSUSA-N
• XLogP: 5.62
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.65
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1'R,2'S,3S,3'aS)-2'-(2,5-dimethoxybenzoyl)-1'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

The IUPAC name of (1'R,2'S,3S,3'aS)-2'-(2,5-dimethoxybenzoyl)-1'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (CID 124770466) is (1'R,2'S,3S,3'aS)-2'-(2,5-dimethoxybenzoyl)-1'-(thiophene-2-carbonyl)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,3S,3'aS)-2'-(2,5-dimethoxybenzoyl)-1'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

The canonical SMILES for (1'R,2'S,3S,3'aS)-2'-(2,5-dimethoxybenzoyl)-1'-(thiophene-2-carbonyl)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)c3cccs3)N3c4ccccc4C=C[C@H]3[C@]23C(=O)Nc2ccccc23)c1.

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

The InChIKey is TXPDZRGFCPSHFU-MKYOLNSUSA-N. The full InChI is InChI=1S/C33H26N2O5S/c1-39-20-14-15-25(40-2)21(18-20)30(36)28-29(31(37)26-12-7-17-41-26)35-24-11-6-3-8-19(24)13-16-27(35)33(28)22-9-4-5-10-23(22)34-32(33)38/h3-18,27-29H,1-2H3,(H,34,38)/t27-,28-,29+,33-/m0/s1.

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

(1'R,2'S,3S,3'aS)-2'-(2,5-dimethoxybenzoyl)-1'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one has a molecular weight of 562.65 g/mol, XLogP of 5.62, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1'R,2'S,3S,3'aS)-2'-(2,5-dimethoxybenzoyl)-1'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is sourced from PubChem (CID 124770466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).