(2'R,3S,3'S,10'bS)-2',3'-dibenzoylspiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one

C33H24N2O3 — CID 100849591

About (2'R,3S,3'S,10'bS)-2',3'-dibenzoylspiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one

(2'R,3S,3'S,10'bS)-2',3'-dibenzoylspiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one (PubChem CID 100849591) has the molecular formula C33H24N2O3 and a molecular weight of 496.57 g/mol. Its IUPAC name is (2'R,3S,3'S,10'bS)-2',3'-dibenzoylspiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one.

Molecular Properties

• Compound Name: (2'R,3S,3'S,10'bS)-2',3'-dibenzoylspiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
• PubChem CID: 100849591
• Molecular Formula: C33H24N2O3
• Molecular Weight: 496.57 g/mol
• Exact Mass: 496.18
• IUPAC Name: (2'R,3S,3'S,10'bS)-2',3'-dibenzoylspiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
• SMILES: O=C(c1ccccc1)[C@@H]1[C@H](C(=O)c2ccccc2)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2c3ccccc3C=CN12
• InChI: InChI=1S/C33H24N2O3/c36-29(22-12-3-1-4-13-22)27-28(30(37)23-14-5-2-6-15-23)35-20-19-21-11-7-8-16-24(21)31(35)33(27)25-17-9-10-18-26(25)34-32(33)38/h1-20,27-28,31H,(H,34,38)/t27-,28+,31+,33-/m1/s1
• InChIKey: GYIOORMMYFZKSI-GYPIRZFJSA-N
• XLogP: 5.67
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.57
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2'R,3S,3'S,10'bS)-2',3'-dibenzoylspiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one?

The IUPAC name of (2'R,3S,3'S,10'bS)-2',3'-dibenzoylspiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one (CID 100849591) is (2'R,3S,3'S,10'bS)-2',3'-dibenzoylspiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one.

What is the SMILES notation for (2'R,3S,3'S,10'bS)-2',3'-dibenzoylspiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one?

The canonical SMILES for (2'R,3S,3'S,10'bS)-2',3'-dibenzoylspiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one is O=C(c1ccccc1)[C@@H]1[C@H](C(=O)c2ccccc2)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2c3ccccc3C=CN12.

What is the InChIKey of (2'R,3S,3'S,10'bS)-2',3'-dibenzoylspiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one?

The InChIKey is GYIOORMMYFZKSI-GYPIRZFJSA-N. The full InChI is InChI=1S/C33H24N2O3/c36-29(22-12-3-1-4-13-22)27-28(30(37)23-14-5-2-6-15-23)35-20-19-21-11-7-8-16-24(21)31(35)33(27)25-17-9-10-18-26(25)34-32(33)38/h1-20,27-28,31H,(H,34,38)/t27-,28+,31+,33-/m1/s1.

What are the key properties of (2'R,3S,3'S,10'bS)-2',3'-dibenzoylspiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one?

(2'R,3S,3'S,10'bS)-2',3'-dibenzoylspiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one has a molecular weight of 496.57 g/mol, XLogP of 5.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2'R,3S,3'S,10'bS)-2',3'-dibenzoylspiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one is sourced from PubChem (CID 100849591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).