(2'R,3R,3'S,10'bS)-2'-(4-bromobenzoyl)-N-(4-chlorophenyl)-2-oxospiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-3'-carboxamide

C33H23BrClN3O3 — CID 124786087

About (2'R,3R,3'S,10'bS)-2'-(4-bromobenzoyl)-N-(4-chlorophenyl)-2-oxospiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-3'-carboxamide

(2'R,3R,3'S,10'bS)-2'-(4-bromobenzoyl)-N-(4-chlorophenyl)-2-oxospiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-3'-carboxamide (PubChem CID 124786087) has the molecular formula C33H23BrClN3O3 and a molecular weight of 624.92 g/mol. Its IUPAC name is (2'R,3R,3'S,10'bS)-2'-(4-bromobenzoyl)-N-(4-chlorophenyl)-2-oxospiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-3'-carboxamide.

Molecular Properties

• Compound Name: (2'R,3R,3'S,10'bS)-2'-(4-bromobenzoyl)-N-(4-chlorophenyl)-2-oxospiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-3'-carboxamide
• PubChem CID: 124786087
• Molecular Formula: C33H23BrClN3O3
• Molecular Weight: 624.92 g/mol
• Exact Mass: 623.06
• IUPAC Name: (2'R,3R,3'S,10'bS)-2'-(4-bromobenzoyl)-N-(4-chlorophenyl)-2-oxospiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-3'-carboxamide
• SMILES: O=C(Nc1ccc(Cl)cc1)[C@@H]1[C@H](C(=O)c2ccc(Br)cc2)[C@]2(C(=O)Nc3ccccc32)[C@@H]2c3ccccc3C=CN12
• InChI: InChI=1S/C33H23BrClN3O3/c34-21-11-9-20(10-12-21)29(39)27-28(31(40)36-23-15-13-22(35)14-16-23)38-18-17-19-5-1-2-6-24(19)30(38)33(27)25-7-3-4-8-26(25)37-32(33)41/h1-18,27-28,30H,(H,36,40)(H,37,41)/t27-,28+,30+,33+/m1/s1
• InChIKey: PNUXIBNCEKCHLP-TZFHJCGVSA-N
• XLogP: 6.84
• TPSA: 78.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.92
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2'R,3R,3'S,10'bS)-2'-(4-bromobenzoyl)-N-(4-chlorophenyl)-2-oxospiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-3'-carboxamide?

The IUPAC name of (2'R,3R,3'S,10'bS)-2'-(4-bromobenzoyl)-N-(4-chlorophenyl)-2-oxospiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-3'-carboxamide (CID 124786087) is (2'R,3R,3'S,10'bS)-2'-(4-bromobenzoyl)-N-(4-chlorophenyl)-2-oxospiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-3'-carboxamide.

What is the SMILES notation for (2'R,3R,3'S,10'bS)-2'-(4-bromobenzoyl)-N-(4-chlorophenyl)-2-oxospiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-3'-carboxamide?

The canonical SMILES for (2'R,3R,3'S,10'bS)-2'-(4-bromobenzoyl)-N-(4-chlorophenyl)-2-oxospiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-3'-carboxamide is O=C(Nc1ccc(Cl)cc1)[C@@H]1[C@H](C(=O)c2ccc(Br)cc2)[C@]2(C(=O)Nc3ccccc32)[C@@H]2c3ccccc3C=CN12.

What is the InChIKey of (2'R,3R,3'S,10'bS)-2'-(4-bromobenzoyl)-N-(4-chlorophenyl)-2-oxospiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-3'-carboxamide?

The InChIKey is PNUXIBNCEKCHLP-TZFHJCGVSA-N. The full InChI is InChI=1S/C33H23BrClN3O3/c34-21-11-9-20(10-12-21)29(39)27-28(31(40)36-23-15-13-22(35)14-16-23)38-18-17-19-5-1-2-6-24(19)30(38)33(27)25-7-3-4-8-26(25)37-32(33)41/h1-18,27-28,30H,(H,36,40)(H,37,41)/t27-,28+,30+,33+/m1/s1.

What are the key properties of (2'R,3R,3'S,10'bS)-2'-(4-bromobenzoyl)-N-(4-chlorophenyl)-2-oxospiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-3'-carboxamide?

(2'R,3R,3'S,10'bS)-2'-(4-bromobenzoyl)-N-(4-chlorophenyl)-2-oxospiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-3'-carboxamide has a molecular weight of 624.92 g/mol, XLogP of 6.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2'R,3R,3'S,10'bS)-2'-(4-bromobenzoyl)-N-(4-chlorophenyl)-2-oxospiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-3'-carboxamide is sourced from PubChem (CID 124786087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).