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

C33H22BrFN2O3 — CID 5035058

IUPAC3'-(4-bromobenzoyl)-1'-(4-fluorobenzoyl)spiro[1H-indole-3,2'-3,10b-dihydro-1H-pyrrolo[2,1-a]isoquinoline]-2-one
SMILESO=C(c1ccc(F)cc1)C1C2c3ccccc3C=CN2C(C(=O)c2ccc(Br)cc2)C12C(=O)Nc1ccccc12
InChIInChI=1S/C33H22BrFN2O3/c34-22-13-9-21(10-14-22)30(39)31-33(25-7-3-4-8-26(25)36-32(33)40)27(29(38)20-11-15-23(35)16-12-20)28-24-6-2-1-5-19(24)17-18-37(28)31/h1-18,27-28,31H,(H,36,40)
InChIKeyJAWLPRTWKSUMIH-UHFFFAOYSA-N
MW593.45 g/mol
LogP6.57
Rot. Bonds4

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

3'-(4-bromobenzoyl)-1'-(4-fluorobenzoyl)spiro[1H-indole-3,2'-3,10b-dihydro-1H-pyrrolo[2,1-a]isoquinoline]-2-one (PubChem CID 5035058) has the molecular formula C33H22BrFN2O3 and a molecular weight of 593.45 g/mol. Its IUPAC name is 3'-(4-bromobenzoyl)-1'-(4-fluorobenzoyl)spiro[1H-indole-3,2'-3,10b-dihydro-1H-pyrrolo[2,1-a]isoquinoline]-2-one.

Molecular Properties

Compound Name3'-(4-bromobenzoyl)-1'-(4-fluorobenzoyl)spiro[1H-indole-3,2'-3,10b-dihydro-1H-pyrrolo[2,1-a]isoquinoline]-2-one
PubChem CID5035058
Molecular FormulaC33H22BrFN2O3
Molecular Weight593.45 g/mol
Exact Mass592.08
IUPAC Name3'-(4-bromobenzoyl)-1'-(4-fluorobenzoyl)spiro[1H-indole-3,2'-3,10b-dihydro-1H-pyrrolo[2,1-a]isoquinoline]-2-one
SMILESO=C(c1ccc(F)cc1)C1C2c3ccccc3C=CN2C(C(=O)c2ccc(Br)cc2)C12C(=O)Nc1ccccc12
InChIInChI=1S/C33H22BrFN2O3/c34-22-13-9-21(10-14-22)30(39)31-33(25-7-3-4-8-26(25)36-32(33)40)27(29(38)20-11-15-23(35)16-12-20)28-24-6-2-1-5-19(24)17-18-37(28)31/h1-18,27-28,31H,(H,36,40)
InChIKeyJAWLPRTWKSUMIH-UHFFFAOYSA-N
XLogP6.57
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.45
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3'-(4-bromobenzoyl)-1'-(4-fluorobenzoyl)spiro[1H-indole-3,2'-3,10b-dihydro-1H-pyrrolo[2,1-a]isoquinoline]-2-one?
The IUPAC name of 3'-(4-bromobenzoyl)-1'-(4-fluorobenzoyl)spiro[1H-indole-3,2'-3,10b-dihydro-1H-pyrrolo[2,1-a]isoquinoline]-2-one (CID 5035058) is 3'-(4-bromobenzoyl)-1'-(4-fluorobenzoyl)spiro[1H-indole-3,2'-3,10b-dihydro-1H-pyrrolo[2,1-a]isoquinoline]-2-one.
What is the SMILES notation for 3'-(4-bromobenzoyl)-1'-(4-fluorobenzoyl)spiro[1H-indole-3,2'-3,10b-dihydro-1H-pyrrolo[2,1-a]isoquinoline]-2-one?
The canonical SMILES for 3'-(4-bromobenzoyl)-1'-(4-fluorobenzoyl)spiro[1H-indole-3,2'-3,10b-dihydro-1H-pyrrolo[2,1-a]isoquinoline]-2-one is O=C(c1ccc(F)cc1)C1C2c3ccccc3C=CN2C(C(=O)c2ccc(Br)cc2)C12C(=O)Nc1ccccc12.
What is the InChIKey of 3'-(4-bromobenzoyl)-1'-(4-fluorobenzoyl)spiro[1H-indole-3,2'-3,10b-dihydro-1H-pyrrolo[2,1-a]isoquinoline]-2-one?
The InChIKey is JAWLPRTWKSUMIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22BrFN2O3/c34-22-13-9-21(10-14-22)30(39)31-33(25-7-3-4-8-26(25)36-32(33)40)27(29(38)20-11-15-23(35)16-12-20)28-24-6-2-1-5-19(24)17-18-37(28)31/h1-18,27-28,31H,(H,36,40).
What are the key properties of 3'-(4-bromobenzoyl)-1'-(4-fluorobenzoyl)spiro[1H-indole-3,2'-3,10b-dihydro-1H-pyrrolo[2,1-a]isoquinoline]-2-one?
3'-(4-bromobenzoyl)-1'-(4-fluorobenzoyl)spiro[1H-indole-3,2'-3,10b-dihydro-1H-pyrrolo[2,1-a]isoquinoline]-2-one has a molecular weight of 593.45 g/mol, XLogP of 6.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-(4-bromobenzoyl)-1'-(4-fluorobenzoyl)spiro[1H-indole-3,2'-3,10b-dihydro-1H-pyrrolo[2,1-a]isoquinoline]-2-one is sourced from PubChem (CID 5035058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).