(2'R,3R,3'S,10'bS)-3'-(2,5-dimethoxybenzoyl)-2'-(thiophene-2-carbonyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one

C33H26N2O5S — CID 124798362

About (2'R,3R,3'S,10'bS)-3'-(2,5-dimethoxybenzoyl)-2'-(thiophene-2-carbonyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one

(2'R,3R,3'S,10'bS)-3'-(2,5-dimethoxybenzoyl)-2'-(thiophene-2-carbonyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one (PubChem CID 124798362) has the molecular formula C33H26N2O5S and a molecular weight of 562.65 g/mol. Its IUPAC name is (2'R,3R,3'S,10'bS)-3'-(2,5-dimethoxybenzoyl)-2'-(thiophene-2-carbonyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one.

Molecular Properties

• Compound Name: (2'R,3R,3'S,10'bS)-3'-(2,5-dimethoxybenzoyl)-2'-(thiophene-2-carbonyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
• PubChem CID: 124798362
• Molecular Formula: C33H26N2O5S
• Molecular Weight: 562.65 g/mol
• Exact Mass: 562.16
• IUPAC Name: (2'R,3R,3'S,10'bS)-3'-(2,5-dimethoxybenzoyl)-2'-(thiophene-2-carbonyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
• SMILES: COc1ccc(OC)c(C(=O)[C@@H]2[C@H](C(=O)c3cccs3)[C@]3(C(=O)Nc4ccccc43)[C@@H]3c4ccccc4C=CN23)c1
• InChI: InChI=1S/C33H26N2O5S/c1-39-20-13-14-25(40-2)22(18-20)29(36)28-27(30(37)26-12-7-17-41-26)33(23-10-5-6-11-24(23)34-32(33)38)31-21-9-4-3-8-19(21)15-16-35(28)31/h3-18,27-28,31H,1-2H3,(H,34,38)/t27-,28+,31+,33+/m1/s1
• InChIKey: KBOWMHAROVCLNI-UPOHCCNUSA-N
• XLogP: 5.75
• 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	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2'R,3R,3'S,10'bS)-3'-(2,5-dimethoxybenzoyl)-2'-(thiophene-2-carbonyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one?

The IUPAC name of (2'R,3R,3'S,10'bS)-3'-(2,5-dimethoxybenzoyl)-2'-(thiophene-2-carbonyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one (CID 124798362) is (2'R,3R,3'S,10'bS)-3'-(2,5-dimethoxybenzoyl)-2'-(thiophene-2-carbonyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one.

What is the SMILES notation for (2'R,3R,3'S,10'bS)-3'-(2,5-dimethoxybenzoyl)-2'-(thiophene-2-carbonyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one?

The canonical SMILES for (2'R,3R,3'S,10'bS)-3'-(2,5-dimethoxybenzoyl)-2'-(thiophene-2-carbonyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one is COc1ccc(OC)c(C(=O)[C@@H]2[C@H](C(=O)c3cccs3)[C@]3(C(=O)Nc4ccccc43)[C@@H]3c4ccccc4C=CN23)c1.

What is the InChIKey of (2'R,3R,3'S,10'bS)-3'-(2,5-dimethoxybenzoyl)-2'-(thiophene-2-carbonyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one?

The InChIKey is KBOWMHAROVCLNI-UPOHCCNUSA-N. The full InChI is InChI=1S/C33H26N2O5S/c1-39-20-13-14-25(40-2)22(18-20)29(36)28-27(30(37)26-12-7-17-41-26)33(23-10-5-6-11-24(23)34-32(33)38)31-21-9-4-3-8-19(21)15-16-35(28)31/h3-18,27-28,31H,1-2H3,(H,34,38)/t27-,28+,31+,33+/m1/s1.

What are the key properties of (2'R,3R,3'S,10'bS)-3'-(2,5-dimethoxybenzoyl)-2'-(thiophene-2-carbonyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one?

(2'R,3R,3'S,10'bS)-3'-(2,5-dimethoxybenzoyl)-2'-(thiophene-2-carbonyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one has a molecular weight of 562.65 g/mol, XLogP of 5.75, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2'R,3R,3'S,10'bS)-3'-(2,5-dimethoxybenzoyl)-2'-(thiophene-2-carbonyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one is sourced from PubChem (CID 124798362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).