(2'R,3R,3'S,10'bR)-3'-(3-bromo-4-methoxybenzoyl)-2'-(thiophene-2-carbonyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one

C32H23BrN2O4S — CID 98457057

About (2'R,3R,3'S,10'bR)-3'-(3-bromo-4-methoxybenzoyl)-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'bR)-3'-(3-bromo-4-methoxybenzoyl)-2'-(thiophene-2-carbonyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one (PubChem CID 98457057) has the molecular formula C32H23BrN2O4S and a molecular weight of 611.52 g/mol. Its IUPAC name is (2'R,3R,3'S,10'bR)-3'-(3-bromo-4-methoxybenzoyl)-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'bR)-3'-(3-bromo-4-methoxybenzoyl)-2'-(thiophene-2-carbonyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
• PubChem CID: 98457057
• Molecular Formula: C32H23BrN2O4S
• Molecular Weight: 611.52 g/mol
• Exact Mass: 610.06
• IUPAC Name: (2'R,3R,3'S,10'bR)-3'-(3-bromo-4-methoxybenzoyl)-2'-(thiophene-2-carbonyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
• SMILES: COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3cccs3)[C@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=CN23)cc1Br
• InChI: InChI=1S/C32H23BrN2O4S/c1-39-24-13-12-19(17-22(24)33)28(36)27-26(29(37)25-11-6-16-40-25)32(21-9-4-5-10-23(21)34-31(32)38)30-20-8-3-2-7-18(20)14-15-35(27)30/h2-17,26-27,30H,1H3,(H,34,38)/t26-,27+,30-,32+/m1/s1
• InChIKey: CXOORHNTCPCQNC-BVHQZVKASA-N
• XLogP: 6.50
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.52
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2'R,3R,3'S,10'bR)-3'-(3-bromo-4-methoxybenzoyl)-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'bR)-3'-(3-bromo-4-methoxybenzoyl)-2'-(thiophene-2-carbonyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one (CID 98457057) is (2'R,3R,3'S,10'bR)-3'-(3-bromo-4-methoxybenzoyl)-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'bR)-3'-(3-bromo-4-methoxybenzoyl)-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'bR)-3'-(3-bromo-4-methoxybenzoyl)-2'-(thiophene-2-carbonyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one is COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3cccs3)[C@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=CN23)cc1Br.

What is the InChIKey of (2'R,3R,3'S,10'bR)-3'-(3-bromo-4-methoxybenzoyl)-2'-(thiophene-2-carbonyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one?

The InChIKey is CXOORHNTCPCQNC-BVHQZVKASA-N. The full InChI is InChI=1S/C32H23BrN2O4S/c1-39-24-13-12-19(17-22(24)33)28(36)27-26(29(37)25-11-6-16-40-25)32(21-9-4-5-10-23(21)34-31(32)38)30-20-8-3-2-7-18(20)14-15-35(27)30/h2-17,26-27,30H,1H3,(H,34,38)/t26-,27+,30-,32+/m1/s1.

What are the key properties of (2'R,3R,3'S,10'bR)-3'-(3-bromo-4-methoxybenzoyl)-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'bR)-3'-(3-bromo-4-methoxybenzoyl)-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 611.52 g/mol, XLogP of 6.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2'R,3R,3'S,10'bR)-3'-(3-bromo-4-methoxybenzoyl)-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 98457057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).