(2'S,3S,3'S,10'bR)-2'-benzoyl-3'-(4-fluorobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one

C33H23FN2O3 — CID 12005683

IUPAC(2'S,3S,3'S,10'bR)-2'-benzoyl-3'-(4-fluorobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
SMILESO=C(c1ccc(F)cc1)[C@@H]1[C@@H](C(=O)c2ccccc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=CN12
InChIInChI=1S/C33H23FN2O3/c34-23-16-14-22(15-17-23)30(38)28-27(29(37)21-9-2-1-3-10-21)33(25-12-6-7-13-26(25)35-32(33)39)31-24-11-5-4-8-20(24)18-19-36(28)31/h1-19,27-28,31H,(H,35,39)/t27-,28-,31+,33+/m0/s1
InChIKeyZWTYGWRHBCIRRE-TVNXZVQQSA-N
MW514.56 g/mol
LogP5.81
Rot. Bonds4

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

(2'S,3S,3'S,10'bR)-2'-benzoyl-3'-(4-fluorobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one (PubChem CID 12005683) has the molecular formula C33H23FN2O3 and a molecular weight of 514.56 g/mol. Its IUPAC name is (2'S,3S,3'S,10'bR)-2'-benzoyl-3'-(4-fluorobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one.

Molecular Properties

Compound Name(2'S,3S,3'S,10'bR)-2'-benzoyl-3'-(4-fluorobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
PubChem CID12005683
Molecular FormulaC33H23FN2O3
Molecular Weight514.56 g/mol
Exact Mass514.17
IUPAC Name(2'S,3S,3'S,10'bR)-2'-benzoyl-3'-(4-fluorobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
SMILESO=C(c1ccc(F)cc1)[C@@H]1[C@@H](C(=O)c2ccccc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=CN12
InChIInChI=1S/C33H23FN2O3/c34-23-16-14-22(15-17-23)30(38)28-27(29(37)21-9-2-1-3-10-21)33(25-12-6-7-13-26(25)35-32(33)39)31-24-11-5-4-8-20(24)18-19-36(28)31/h1-19,27-28,31H,(H,35,39)/t27-,28-,31+,33+/m0/s1
InChIKeyZWTYGWRHBCIRRE-TVNXZVQQSA-N
XLogP5.81
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.56
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2'S,3S,3'S,10'bR)-2'-benzoyl-3'-(4-fluorobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2'S,3S,3'S,10'bR)-2'-benzoyl-3'-(4-fluorobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one?
The IUPAC name of (2'S,3S,3'S,10'bR)-2'-benzoyl-3'-(4-fluorobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one (CID 12005683) is (2'S,3S,3'S,10'bR)-2'-benzoyl-3'-(4-fluorobenzoyl)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'S,10'bR)-2'-benzoyl-3'-(4-fluorobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one?
The canonical SMILES for (2'S,3S,3'S,10'bR)-2'-benzoyl-3'-(4-fluorobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one is O=C(c1ccc(F)cc1)[C@@H]1[C@@H](C(=O)c2ccccc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=CN12.
What is the InChIKey of (2'S,3S,3'S,10'bR)-2'-benzoyl-3'-(4-fluorobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one?
The InChIKey is ZWTYGWRHBCIRRE-TVNXZVQQSA-N. The full InChI is InChI=1S/C33H23FN2O3/c34-23-16-14-22(15-17-23)30(38)28-27(29(37)21-9-2-1-3-10-21)33(25-12-6-7-13-26(25)35-32(33)39)31-24-11-5-4-8-20(24)18-19-36(28)31/h1-19,27-28,31H,(H,35,39)/t27-,28-,31+,33+/m0/s1.
What are the key properties of (2'S,3S,3'S,10'bR)-2'-benzoyl-3'-(4-fluorobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one?
(2'S,3S,3'S,10'bR)-2'-benzoyl-3'-(4-fluorobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one has a molecular weight of 514.56 g/mol, XLogP of 5.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,3S,3'S,10'bR)-2'-benzoyl-3'-(4-fluorobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one is sourced from PubChem (CID 12005683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).