(2'S,3S,3'R,10'bR)-3'-(2,4-dichlorobenzoyl)-2'-(2,5-dimethoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one

C35H26Cl2N2O5 — CID 98454254

About (2'S,3S,3'R,10'bR)-3'-(2,4-dichlorobenzoyl)-2'-(2,5-dimethoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one

(2'S,3S,3'R,10'bR)-3'-(2,4-dichlorobenzoyl)-2'-(2,5-dimethoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one (PubChem CID 98454254) has the molecular formula C35H26Cl2N2O5 and a molecular weight of 625.51 g/mol. Its IUPAC name is (2'S,3S,3'R,10'bR)-3'-(2,4-dichlorobenzoyl)-2'-(2,5-dimethoxybenzoyl)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)-3'-(2,4-dichlorobenzoyl)-2'-(2,5-dimethoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
• PubChem CID: 98454254
• Molecular Formula: C35H26Cl2N2O5
• Molecular Weight: 625.51 g/mol
• Exact Mass: 624.12
• IUPAC Name: (2'S,3S,3'R,10'bR)-3'-(2,4-dichlorobenzoyl)-2'-(2,5-dimethoxybenzoyl)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)c3ccc(Cl)cc3Cl)N3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)c1
• InChI: InChI=1S/C35H26Cl2N2O5/c1-43-21-12-14-28(44-2)24(18-21)31(40)29-30(32(41)23-13-11-20(36)17-26(23)37)39-16-15-19-7-3-4-8-22(19)33(39)35(29)25-9-5-6-10-27(25)38-34(35)42/h3-18,29-30,33H,1-2H3,(H,38,42)/t29-,30+,33+,35+/m0/s1
• InChIKey: ZGQWWRSJVWWXJV-KCQQKVKYSA-N
• XLogP: 6.99
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.51
LogP ≤ 5	6.99
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)-3'-(2,4-dichlorobenzoyl)-2'-(2,5-dimethoxybenzoyl)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)-3'-(2,4-dichlorobenzoyl)-2'-(2,5-dimethoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one (CID 98454254) is (2'S,3S,3'R,10'bR)-3'-(2,4-dichlorobenzoyl)-2'-(2,5-dimethoxybenzoyl)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)-3'-(2,4-dichlorobenzoyl)-2'-(2,5-dimethoxybenzoyl)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)-3'-(2,4-dichlorobenzoyl)-2'-(2,5-dimethoxybenzoyl)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)c3ccc(Cl)cc3Cl)N3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)c1.

What is the InChIKey of (2'S,3S,3'R,10'bR)-3'-(2,4-dichlorobenzoyl)-2'-(2,5-dimethoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one?

The InChIKey is ZGQWWRSJVWWXJV-KCQQKVKYSA-N. The full InChI is InChI=1S/C35H26Cl2N2O5/c1-43-21-12-14-28(44-2)24(18-21)31(40)29-30(32(41)23-13-11-20(36)17-26(23)37)39-16-15-19-7-3-4-8-22(19)33(39)35(29)25-9-5-6-10-27(25)38-34(35)42/h3-18,29-30,33H,1-2H3,(H,38,42)/t29-,30+,33+,35+/m0/s1.

What are the key properties of (2'S,3S,3'R,10'bR)-3'-(2,4-dichlorobenzoyl)-2'-(2,5-dimethoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one?

(2'S,3S,3'R,10'bR)-3'-(2,4-dichlorobenzoyl)-2'-(2,5-dimethoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one has a molecular weight of 625.51 g/mol, XLogP of 6.99, 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)-3'-(2,4-dichlorobenzoyl)-2'-(2,5-dimethoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one is sourced from PubChem (CID 98454254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).