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

C31H20Cl2N2O3S — CID 98454605

About (2'S,3S,3'R,10'bR)-2'-(2,4-dichlorobenzoyl)-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'-(2,4-dichlorobenzoyl)-3'-(thiophene-2-carbonyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one (PubChem CID 98454605) has the molecular formula C31H20Cl2N2O3S and a molecular weight of 571.49 g/mol. Its IUPAC name is (2'S,3S,3'R,10'bR)-2'-(2,4-dichlorobenzoyl)-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'-(2,4-dichlorobenzoyl)-3'-(thiophene-2-carbonyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
• PubChem CID: 98454605
• Molecular Formula: C31H20Cl2N2O3S
• Molecular Weight: 571.49 g/mol
• Exact Mass: 570.06
• IUPAC Name: (2'S,3S,3'R,10'bR)-2'-(2,4-dichlorobenzoyl)-3'-(thiophene-2-carbonyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
• SMILES: O=C(c1ccc(Cl)cc1Cl)[C@@H]1[C@H](C(=O)c2cccs2)N2C=Cc3ccccc3[C@@H]2[C@]12C(=O)Nc1ccccc12
• InChI: InChI=1S/C31H20Cl2N2O3S/c32-18-11-12-20(22(33)16-18)27(36)25-26(28(37)24-10-5-15-39-24)35-14-13-17-6-1-2-7-19(17)29(35)31(25)21-8-3-4-9-23(21)34-30(31)38/h1-16,25-26,29H,(H,34,38)/t25-,26+,29+,31+/m0/s1
• InChIKey: NCSFRJNDYYGCDW-QSNJERLUSA-N
• XLogP: 7.04
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.49
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2'S,3S,3'R,10'bR)-2'-(2,4-dichlorobenzoyl)-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'-(2,4-dichlorobenzoyl)-3'-(thiophene-2-carbonyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one (CID 98454605) is (2'S,3S,3'R,10'bR)-2'-(2,4-dichlorobenzoyl)-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'-(2,4-dichlorobenzoyl)-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'-(2,4-dichlorobenzoyl)-3'-(thiophene-2-carbonyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one is O=C(c1ccc(Cl)cc1Cl)[C@@H]1[C@H](C(=O)c2cccs2)N2C=Cc3ccccc3[C@@H]2[C@]12C(=O)Nc1ccccc12.

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

The InChIKey is NCSFRJNDYYGCDW-QSNJERLUSA-N. The full InChI is InChI=1S/C31H20Cl2N2O3S/c32-18-11-12-20(22(33)16-18)27(36)25-26(28(37)24-10-5-15-39-24)35-14-13-17-6-1-2-7-19(17)29(35)31(25)21-8-3-4-9-23(21)34-30(31)38/h1-16,25-26,29H,(H,34,38)/t25-,26+,29+,31+/m0/s1.

What are the key properties of (2'S,3S,3'R,10'bR)-2'-(2,4-dichlorobenzoyl)-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'-(2,4-dichlorobenzoyl)-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 571.49 g/mol, XLogP of 7.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2'S,3S,3'R,10'bR)-2'-(2,4-dichlorobenzoyl)-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 98454605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).