4-[[3-(4-bromobenzoyl)-1-(4-chloroanilino)pyrrolo[2,1-a]isoquinolin-2-yl]amino]benzonitrile

C32H20BrClN4O — CID 24905682

IUPAC4-[[3-(4-bromobenzoyl)-1-(4-chloroanilino)pyrrolo[2,1-a]isoquinolin-2-yl]amino]benzonitrile
SMILESN#Cc1ccc(Nc2c(Nc3ccc(Cl)cc3)c3c4ccccc4ccn3c2C(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C32H20BrClN4O/c33-23-9-7-22(8-10-23)32(39)31-29(37-25-13-5-20(19-35)6-14-25)28(36-26-15-11-24(34)12-16-26)30-27-4-2-1-3-21(27)17-18-38(30)31/h1-18,36-37H
InChIKeyYSADWSURGDLJTC-UHFFFAOYSA-N
MW591.90 g/mol
LogP9.10
Rot. Bonds6

About 4-[[3-(4-bromobenzoyl)-1-(4-chloroanilino)pyrrolo[2,1-a]isoquinolin-2-yl]amino]benzonitrile

4-[[3-(4-bromobenzoyl)-1-(4-chloroanilino)pyrrolo[2,1-a]isoquinolin-2-yl]amino]benzonitrile (PubChem CID 24905682) has the molecular formula C32H20BrClN4O and a molecular weight of 591.90 g/mol. Its IUPAC name is 4-[[3-(4-bromobenzoyl)-1-(4-chloroanilino)pyrrolo[2,1-a]isoquinolin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[3-(4-bromobenzoyl)-1-(4-chloroanilino)pyrrolo[2,1-a]isoquinolin-2-yl]amino]benzonitrile
PubChem CID24905682
Molecular FormulaC32H20BrClN4O
Molecular Weight591.90 g/mol
Exact Mass590.05
IUPAC Name4-[[3-(4-bromobenzoyl)-1-(4-chloroanilino)pyrrolo[2,1-a]isoquinolin-2-yl]amino]benzonitrile
SMILESN#Cc1ccc(Nc2c(Nc3ccc(Cl)cc3)c3c4ccccc4ccn3c2C(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C32H20BrClN4O/c33-23-9-7-22(8-10-23)32(39)31-29(37-25-13-5-20(19-35)6-14-25)28(36-26-15-11-24(34)12-16-26)30-27-4-2-1-3-21(27)17-18-38(30)31/h1-18,36-37H
InChIKeyYSADWSURGDLJTC-UHFFFAOYSA-N
XLogP9.10
TPSA69.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.90
LogP ≤ 59.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-benzoyl-2-hydroxypyrrolo[2,1-a]isoquinoline-1-carbonitrile
CID 136693997
4-N-(4-chlorophenyl)-1-N-(4-cyanophenyl)benzene-1,4-dicarboxamide
CID 109049994
4-bromo-N'-[2-(4-cyanoanilino)acetyl]benzohydrazide
CID 78782359
4-[[2-[4-(4-chlorobenzoyl)piperidin-1-yl]-2-oxoethyl]amino]benzonitrile
CID 48500248
4-[4-(4-chlorophenyl)-4-oxobutanoyl]benzonitrile
CID 135368287
[2-fluoro-1-(trifluoromethyl)pyrrolo[2,1-a]isoquinolin-3-yl]-phenylmethanone
CID 11337245
[1-[2-(4-bromobenzoyl)naphthalen-1-yl]naphthalen-2-yl]-(4-bromophenyl)methanone
CID 3948314
4-[2-(4-bromophenyl)sulfanylacetyl]benzonitrile
CID 2341546
(4-chlorophenyl)-(2-methylnaphthalen-1-yl)methanone
CID 71481457
3-N-(4-chlorophenyl)-1-N-(4-cyanophenyl)benzene-1,3-dicarboxamide
CID 109057551
N-(4-bromophenyl)-2-[(4-cyanophenyl)methylamino]acetamide
CID 60918337
N-[1-(4-bromobenzoyl)-[1,3]thiazolo[4,3-a]isoquinolin-3-ylidene]-4-methylbenzamide
CID 139237489

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(4-bromobenzoyl)-1-(4-chloroanilino)pyrrolo[2,1-a]isoquinolin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[3-(4-bromobenzoyl)-1-(4-chloroanilino)pyrrolo[2,1-a]isoquinolin-2-yl]amino]benzonitrile (CID 24905682) is 4-[[3-(4-bromobenzoyl)-1-(4-chloroanilino)pyrrolo[2,1-a]isoquinolin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[3-(4-bromobenzoyl)-1-(4-chloroanilino)pyrrolo[2,1-a]isoquinolin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[3-(4-bromobenzoyl)-1-(4-chloroanilino)pyrrolo[2,1-a]isoquinolin-2-yl]amino]benzonitrile is N#Cc1ccc(Nc2c(Nc3ccc(Cl)cc3)c3c4ccccc4ccn3c2C(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of 4-[[3-(4-bromobenzoyl)-1-(4-chloroanilino)pyrrolo[2,1-a]isoquinolin-2-yl]amino]benzonitrile?
The InChIKey is YSADWSURGDLJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H20BrClN4O/c33-23-9-7-22(8-10-23)32(39)31-29(37-25-13-5-20(19-35)6-14-25)28(36-26-15-11-24(34)12-16-26)30-27-4-2-1-3-21(27)17-18-38(30)31/h1-18,36-37H.
What are the key properties of 4-[[3-(4-bromobenzoyl)-1-(4-chloroanilino)pyrrolo[2,1-a]isoquinolin-2-yl]amino]benzonitrile?
4-[[3-(4-bromobenzoyl)-1-(4-chloroanilino)pyrrolo[2,1-a]isoquinolin-2-yl]amino]benzonitrile has a molecular weight of 591.90 g/mol, XLogP of 9.10, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(4-bromobenzoyl)-1-(4-chloroanilino)pyrrolo[2,1-a]isoquinolin-2-yl]amino]benzonitrile is sourced from PubChem (CID 24905682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).