N,N-diethyl-2-[3-[(4-nitrophenyl)methylsulfonyl]indol-1-yl]acetamide

C21H23N3O5S — CID 16834477

IUPACN,N-diethyl-2-[3-[(4-nitrophenyl)methylsulfonyl]indol-1-yl]acetamide
SMILESCCN(CC)C(=O)Cn1cc(S(=O)(=O)Cc2ccc([N+](=O)[O-])cc2)c2ccccc21
InChIInChI=1S/C21H23N3O5S/c1-3-22(4-2)21(25)14-23-13-20(18-7-5-6-8-19(18)23)30(28,29)15-16-9-11-17(12-10-16)24(26)27/h5-13H,3-4,14-15H2,1-2H3
InChIKeySWOXAWUNHCNSQH-UHFFFAOYSA-N
MW429.50 g/mol
LogP3.39
Rot. Bonds8

About N,N-diethyl-2-[3-[(4-nitrophenyl)methylsulfonyl]indol-1-yl]acetamide

N,N-diethyl-2-[3-[(4-nitrophenyl)methylsulfonyl]indol-1-yl]acetamide (PubChem CID 16834477) has the molecular formula C21H23N3O5S and a molecular weight of 429.50 g/mol. Its IUPAC name is N,N-diethyl-2-[3-[(4-nitrophenyl)methylsulfonyl]indol-1-yl]acetamide.

Molecular Properties

Compound NameN,N-diethyl-2-[3-[(4-nitrophenyl)methylsulfonyl]indol-1-yl]acetamide
PubChem CID16834477
Molecular FormulaC21H23N3O5S
Molecular Weight429.50 g/mol
Exact Mass429.14
IUPAC NameN,N-diethyl-2-[3-[(4-nitrophenyl)methylsulfonyl]indol-1-yl]acetamide
SMILESCCN(CC)C(=O)Cn1cc(S(=O)(=O)Cc2ccc([N+](=O)[O-])cc2)c2ccccc21
InChIInChI=1S/C21H23N3O5S/c1-3-22(4-2)21(25)14-23-13-20(18-7-5-6-8-19(18)23)30(28,29)15-16-9-11-17(12-10-16)24(26)27/h5-13H,3-4,14-15H2,1-2H3
InChIKeySWOXAWUNHCNSQH-UHFFFAOYSA-N
XLogP3.39
TPSA102.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[3-[(3,4-dichlorophenyl)methylsulfonyl]indol-1-yl]-N,N-diethylacetamide
CID 16834478
2-(3-benzylsulfonylindol-1-yl)-N-butyl-N-ethylacetamide
CID 30558551
2-[3-[(3-nitrophenyl)methylsulfonyl]indol-1-yl]-N,N-di(propan-2-yl)acetamide
CID 16834547
N,N-diethyl-2-[3-[2-(methylamino)-2-oxoethyl]sulfonylindol-1-yl]acetamide
CID 7489774
2-[3-[2-(diethylamino)-2-oxoethyl]sulfonylindol-1-yl]-N,N-di(propan-2-yl)acetamide
CID 18563706
N-[(4-fluorophenyl)methyl]-2-[3-[(4-fluorophenyl)methylsulfonyl]indol-1-yl]-N-methylacetamide
CID 70169296
N-butyl-2-[3-[(4-chlorophenyl)methylsulfonyl]indol-1-yl]-N-methylacetamide
CID 30560884
N,N-diethyl-2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]sulfonylacetamide
CID 18563455
1-(azepan-1-yl)-2-[3-[(3-nitrophenyl)methylsulfonyl]indol-1-yl]ethanone
CID 18563618
N-benzyl-2-[3-[(2-chloro-6-fluorophenyl)methylsulfonyl]indol-1-yl]-N-ethylacetamide
CID 30292178
2-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfonylindol-1-yl]-N,N-diethylacetamide
CID 18563369
N,N-dibenzyl-2-[3-[(3-fluorophenyl)methylsulfonyl]indol-1-yl]acetamide
CID 30560042

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[3-[(4-nitrophenyl)methylsulfonyl]indol-1-yl]acetamide?
The IUPAC name of N,N-diethyl-2-[3-[(4-nitrophenyl)methylsulfonyl]indol-1-yl]acetamide (CID 16834477) is N,N-diethyl-2-[3-[(4-nitrophenyl)methylsulfonyl]indol-1-yl]acetamide.
What is the SMILES notation for N,N-diethyl-2-[3-[(4-nitrophenyl)methylsulfonyl]indol-1-yl]acetamide?
The canonical SMILES for N,N-diethyl-2-[3-[(4-nitrophenyl)methylsulfonyl]indol-1-yl]acetamide is CCN(CC)C(=O)Cn1cc(S(=O)(=O)Cc2ccc([N+](=O)[O-])cc2)c2ccccc21.
What is the InChIKey of N,N-diethyl-2-[3-[(4-nitrophenyl)methylsulfonyl]indol-1-yl]acetamide?
The InChIKey is SWOXAWUNHCNSQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5S/c1-3-22(4-2)21(25)14-23-13-20(18-7-5-6-8-19(18)23)30(28,29)15-16-9-11-17(12-10-16)24(26)27/h5-13H,3-4,14-15H2,1-2H3.
What are the key properties of N,N-diethyl-2-[3-[(4-nitrophenyl)methylsulfonyl]indol-1-yl]acetamide?
N,N-diethyl-2-[3-[(4-nitrophenyl)methylsulfonyl]indol-1-yl]acetamide has a molecular weight of 429.50 g/mol, XLogP of 3.39, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[3-[(4-nitrophenyl)methylsulfonyl]indol-1-yl]acetamide is sourced from PubChem (CID 16834477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).