2-[3-[(3,4-dichlorophenyl)methylsulfonyl]indol-1-yl]-N,N-diethylacetamide

C21H22Cl2N2O3S — CID 16834478

IUPAC2-[3-[(3,4-dichlorophenyl)methylsulfonyl]indol-1-yl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)Cn1cc(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)c2ccccc21
InChIInChI=1S/C21H22Cl2N2O3S/c1-3-24(4-2)21(26)13-25-12-20(16-7-5-6-8-19(16)25)29(27,28)14-15-9-10-17(22)18(23)11-15/h5-12H,3-4,13-14H2,1-2H3
InChIKeyPQVWNFREQJMSQE-UHFFFAOYSA-N
MW453.39 g/mol
LogP4.79
Rot. Bonds7

About 2-[3-[(3,4-dichlorophenyl)methylsulfonyl]indol-1-yl]-N,N-diethylacetamide

2-[3-[(3,4-dichlorophenyl)methylsulfonyl]indol-1-yl]-N,N-diethylacetamide (PubChem CID 16834478) has the molecular formula C21H22Cl2N2O3S and a molecular weight of 453.39 g/mol. Its IUPAC name is 2-[3-[(3,4-dichlorophenyl)methylsulfonyl]indol-1-yl]-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[3-[(3,4-dichlorophenyl)methylsulfonyl]indol-1-yl]-N,N-diethylacetamide
PubChem CID16834478
Molecular FormulaC21H22Cl2N2O3S
Molecular Weight453.39 g/mol
Exact Mass452.07
IUPAC Name2-[3-[(3,4-dichlorophenyl)methylsulfonyl]indol-1-yl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)Cn1cc(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)c2ccccc21
InChIInChI=1S/C21H22Cl2N2O3S/c1-3-24(4-2)21(26)13-25-12-20(16-7-5-6-8-19(16)25)29(27,28)14-15-9-10-17(22)18(23)11-15/h5-12H,3-4,13-14H2,1-2H3
InChIKeyPQVWNFREQJMSQE-UHFFFAOYSA-N
XLogP4.79
TPSA59.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.39
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N,N-diethyl-2-[3-[(4-nitrophenyl)methylsulfonyl]indol-1-yl]acetamide
CID 16834477
2-(3-benzylsulfonylindol-1-yl)-N-butyl-N-ethylacetamide
CID 30558551
2-[3-[(3-chlorophenyl)methylsulfonyl]indol-1-yl]-N-ethyl-N-phenylacetamide
CID 20911211
N-benzyl-2-[3-[(2-chloro-6-fluorophenyl)methylsulfonyl]indol-1-yl]-N-ethylacetamide
CID 30292178
N,N-diethyl-2-[3-[2-(methylamino)-2-oxoethyl]sulfonylindol-1-yl]acetamide
CID 7489774
2-[3-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfonylindol-1-yl]-N,N-diethylacetamide
CID 18563392
N-butyl-2-[3-[(4-chlorophenyl)methylsulfonyl]indol-1-yl]-N-methylacetamide
CID 30560884
N,N-dibenzyl-2-[3-[(3-fluorophenyl)methylsulfonyl]indol-1-yl]acetamide
CID 30560042
2-(3-benzylsulfonylindol-1-yl)-N-(3,4-dichlorophenyl)acetamide
CID 30558816
N-ethyl-2-[3-[(3-fluorophenyl)methylsulfonyl]indol-1-yl]-N-phenylacetamide
CID 30292283
2-[3-[2-(diethylamino)-2-oxoethyl]sulfonylindol-1-yl]-N,N-di(propan-2-yl)acetamide
CID 18563706
2-[3-[(3-chlorophenyl)methylsulfonyl]indol-1-yl]-N-cyclohexyl-N-methylacetamide
CID 20911230

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3,4-dichlorophenyl)methylsulfonyl]indol-1-yl]-N,N-diethylacetamide?
The IUPAC name of 2-[3-[(3,4-dichlorophenyl)methylsulfonyl]indol-1-yl]-N,N-diethylacetamide (CID 16834478) is 2-[3-[(3,4-dichlorophenyl)methylsulfonyl]indol-1-yl]-N,N-diethylacetamide.
What is the SMILES notation for 2-[3-[(3,4-dichlorophenyl)methylsulfonyl]indol-1-yl]-N,N-diethylacetamide?
The canonical SMILES for 2-[3-[(3,4-dichlorophenyl)methylsulfonyl]indol-1-yl]-N,N-diethylacetamide is CCN(CC)C(=O)Cn1cc(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)c2ccccc21.
What is the InChIKey of 2-[3-[(3,4-dichlorophenyl)methylsulfonyl]indol-1-yl]-N,N-diethylacetamide?
The InChIKey is PQVWNFREQJMSQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N2O3S/c1-3-24(4-2)21(26)13-25-12-20(16-7-5-6-8-19(16)25)29(27,28)14-15-9-10-17(22)18(23)11-15/h5-12H,3-4,13-14H2,1-2H3.
What are the key properties of 2-[3-[(3,4-dichlorophenyl)methylsulfonyl]indol-1-yl]-N,N-diethylacetamide?
2-[3-[(3,4-dichlorophenyl)methylsulfonyl]indol-1-yl]-N,N-diethylacetamide has a molecular weight of 453.39 g/mol, XLogP of 4.79, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3,4-dichlorophenyl)methylsulfonyl]indol-1-yl]-N,N-diethylacetamide is sourced from PubChem (CID 16834478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).