1-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]butan-1-one

C19H17Cl2NO — CID 3579948

IUPAC1-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]butan-1-one
SMILESCCCC(=O)c1cn(Cc2ccc(Cl)c(Cl)c2)c2ccccc12
InChIInChI=1S/C19H17Cl2NO/c1-2-5-19(23)15-12-22(18-7-4-3-6-14(15)18)11-13-8-9-16(20)17(21)10-13/h3-4,6-10,12H,2,5,11H2,1H3
InChIKeyIIXNDTWDOIZBTI-UHFFFAOYSA-N
MW346.26 g/mol
LogP5.98
Rot. Bonds5

About 1-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]butan-1-one

1-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]butan-1-one (PubChem CID 3579948) has the molecular formula C19H17Cl2NO and a molecular weight of 346.26 g/mol. Its IUPAC name is 1-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]butan-1-one.

Molecular Properties

Compound Name1-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]butan-1-one
PubChem CID3579948
Molecular FormulaC19H17Cl2NO
Molecular Weight346.26 g/mol
Exact Mass345.07
IUPAC Name1-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]butan-1-one
SMILESCCCC(=O)c1cn(Cc2ccc(Cl)c(Cl)c2)c2ccccc12
InChIInChI=1S/C19H17Cl2NO/c1-2-5-19(23)15-12-22(18-7-4-3-6-14(15)18)11-13-8-9-16(20)17(21)10-13/h3-4,6-10,12H,2,5,11H2,1H3
InChIKeyIIXNDTWDOIZBTI-UHFFFAOYSA-N
XLogP5.98
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.26
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[1-[(4-fluorophenyl)methyl]indol-3-yl]propan-1-one
CID 955251
2-(3,4-dichlorophenyl)-1-(1-methylindol-3-yl)ethanone
CID 63490619
4-[(3-propanoylindol-1-yl)methyl]benzonitrile
CID 955249
2-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]-1-morpholin-4-ylethanone
CID 25031483
2-[(3-butanoylindol-1-yl)methyl]benzonitrile
CID 3392442
2-chloro-5-[(3-methylindol-1-yl)methyl]aniline
CID 43316655
ethyl 2-(3-butanoylindol-1-yl)acetate
CID 4517747
4-[1-[(4-methylphenyl)methyl]indol-3-yl]-2,4-dioxobutanoic acid
CID 73292047
N-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methyl]hexan-1-amine
CID 124826287
2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-oxoacetyl chloride
CID 10980477
1-benzyl-N-propylindole-3-carboxamide
CID 24654500
2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-N,N-diethyl-2-oxoacetamide
CID 5302284

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]butan-1-one?
The IUPAC name of 1-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]butan-1-one (CID 3579948) is 1-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]butan-1-one.
What is the SMILES notation for 1-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]butan-1-one?
The canonical SMILES for 1-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]butan-1-one is CCCC(=O)c1cn(Cc2ccc(Cl)c(Cl)c2)c2ccccc12.
What is the InChIKey of 1-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]butan-1-one?
The InChIKey is IIXNDTWDOIZBTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2NO/c1-2-5-19(23)15-12-22(18-7-4-3-6-14(15)18)11-13-8-9-16(20)17(21)10-13/h3-4,6-10,12H,2,5,11H2,1H3.
What are the key properties of 1-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]butan-1-one?
1-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]butan-1-one has a molecular weight of 346.26 g/mol, XLogP of 5.98, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]butan-1-one is sourced from PubChem (CID 3579948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).