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

C34H28N2O4S — CID 98302645

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

(2'S,3S,3'R,10'bR)-2'-(4-propan-2-yloxybenzoyl)-3'-(thiophene-2-carbonyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one (PubChem CID 98302645) has the molecular formula C34H28N2O4S and a molecular weight of 560.68 g/mol. Its IUPAC name is (2'S,3S,3'R,10'bR)-2'-(4-propan-2-yloxybenzoyl)-3'-(thiophene-2-carbonyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one.

Molecular Properties

• Compound Name: (2'S,3S,3'R,10'bR)-2'-(4-propan-2-yloxybenzoyl)-3'-(thiophene-2-carbonyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
• PubChem CID: 98302645
• Molecular Formula: C34H28N2O4S
• Molecular Weight: 560.68 g/mol
• Exact Mass: 560.18
• IUPAC Name: (2'S,3S,3'R,10'bR)-2'-(4-propan-2-yloxybenzoyl)-3'-(thiophene-2-carbonyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
• SMILES: CC(C)Oc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3cccs3)N3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1
• InChI: InChI=1S/C34H28N2O4S/c1-20(2)40-23-15-13-22(14-16-23)30(37)28-29(31(38)27-12-7-19-41-27)36-18-17-21-8-3-4-9-24(21)32(36)34(28)25-10-5-6-11-26(25)35-33(34)39/h3-20,28-29,32H,1-2H3,(H,35,39)/t28-,29+,32+,34+/m0/s1
• InChIKey: JZSUNOCFUSEVEY-KHLUAOTOSA-N
• XLogP: 6.52
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.68
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2'S,3S,3'R,10'bR)-2'-(4-propan-2-yloxybenzoyl)-3'-(thiophene-2-carbonyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one (CID 98302645) is (2'S,3S,3'R,10'bR)-2'-(4-propan-2-yloxybenzoyl)-3'-(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'S,3S,3'R,10'bR)-2'-(4-propan-2-yloxybenzoyl)-3'-(thiophene-2-carbonyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one?

The canonical SMILES for (2'S,3S,3'R,10'bR)-2'-(4-propan-2-yloxybenzoyl)-3'-(thiophene-2-carbonyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one is CC(C)Oc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3cccs3)N3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1.

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

The InChIKey is JZSUNOCFUSEVEY-KHLUAOTOSA-N. The full InChI is InChI=1S/C34H28N2O4S/c1-20(2)40-23-15-13-22(14-16-23)30(37)28-29(31(38)27-12-7-19-41-27)36-18-17-21-8-3-4-9-24(21)32(36)34(28)25-10-5-6-11-26(25)35-33(34)39/h3-20,28-29,32H,1-2H3,(H,35,39)/t28-,29+,32+,34+/m0/s1.

What are the key properties of (2'S,3S,3'R,10'bR)-2'-(4-propan-2-yloxybenzoyl)-3'-(thiophene-2-carbonyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one?

(2'S,3S,3'R,10'bR)-2'-(4-propan-2-yloxybenzoyl)-3'-(thiophene-2-carbonyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one has a molecular weight of 560.68 g/mol, XLogP of 6.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2'S,3S,3'R,10'bR)-2'-(4-propan-2-yloxybenzoyl)-3'-(thiophene-2-carbonyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one is sourced from PubChem (CID 98302645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).