2-[3-(3,5-dimethylphenyl)sulfonyl-5-nitro-1H-indol-2-yl]acetamide

C18H17N3O5S — CID 131724381

IUPAC2-[3-(3,5-dimethylphenyl)sulfonyl-5-nitro-1H-indol-2-yl]acetamide
SMILESCc1cc(C)cc(S(=O)(=O)c2c(CC(N)=O)[nH]c3ccc([N+](=O)[O-])cc23)c1
InChIInChI=1S/C18H17N3O5S/c1-10-5-11(2)7-13(6-10)27(25,26)18-14-8-12(21(23)24)3-4-15(14)20-16(18)9-17(19)22/h3-8,20H,9H2,1-2H3,(H2,19,22)
InChIKeyRQQILLDGQBFIBR-UHFFFAOYSA-N
MW387.42 g/mol
LogP2.55
Rot. Bonds5

About 2-[3-(3,5-dimethylphenyl)sulfonyl-5-nitro-1H-indol-2-yl]acetamide

2-[3-(3,5-dimethylphenyl)sulfonyl-5-nitro-1H-indol-2-yl]acetamide (PubChem CID 131724381) has the molecular formula C18H17N3O5S and a molecular weight of 387.42 g/mol. Its IUPAC name is 2-[3-(3,5-dimethylphenyl)sulfonyl-5-nitro-1H-indol-2-yl]acetamide.

Molecular Properties

Compound Name2-[3-(3,5-dimethylphenyl)sulfonyl-5-nitro-1H-indol-2-yl]acetamide
PubChem CID131724381
Molecular FormulaC18H17N3O5S
Molecular Weight387.42 g/mol
Exact Mass387.09
IUPAC Name2-[3-(3,5-dimethylphenyl)sulfonyl-5-nitro-1H-indol-2-yl]acetamide
SMILESCc1cc(C)cc(S(=O)(=O)c2c(CC(N)=O)[nH]c3ccc([N+](=O)[O-])cc23)c1
InChIInChI=1S/C18H17N3O5S/c1-10-5-11(2)7-13(6-10)27(25,26)18-14-8-12(21(23)24)3-4-15(14)20-16(18)9-17(19)22/h3-8,20H,9H2,1-2H3,(H2,19,22)
InChIKeyRQQILLDGQBFIBR-UHFFFAOYSA-N
XLogP2.55
TPSA136.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,5-dimethylphenyl)sulfonyl-5-nitro-1H-indol-2-yl]acetamide?
The IUPAC name of 2-[3-(3,5-dimethylphenyl)sulfonyl-5-nitro-1H-indol-2-yl]acetamide (CID 131724381) is 2-[3-(3,5-dimethylphenyl)sulfonyl-5-nitro-1H-indol-2-yl]acetamide.
What is the SMILES notation for 2-[3-(3,5-dimethylphenyl)sulfonyl-5-nitro-1H-indol-2-yl]acetamide?
The canonical SMILES for 2-[3-(3,5-dimethylphenyl)sulfonyl-5-nitro-1H-indol-2-yl]acetamide is Cc1cc(C)cc(S(=O)(=O)c2c(CC(N)=O)[nH]c3ccc([N+](=O)[O-])cc23)c1.
What is the InChIKey of 2-[3-(3,5-dimethylphenyl)sulfonyl-5-nitro-1H-indol-2-yl]acetamide?
The InChIKey is RQQILLDGQBFIBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O5S/c1-10-5-11(2)7-13(6-10)27(25,26)18-14-8-12(21(23)24)3-4-15(14)20-16(18)9-17(19)22/h3-8,20H,9H2,1-2H3,(H2,19,22).
What are the key properties of 2-[3-(3,5-dimethylphenyl)sulfonyl-5-nitro-1H-indol-2-yl]acetamide?
2-[3-(3,5-dimethylphenyl)sulfonyl-5-nitro-1H-indol-2-yl]acetamide has a molecular weight of 387.42 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,5-dimethylphenyl)sulfonyl-5-nitro-1H-indol-2-yl]acetamide is sourced from PubChem (CID 131724381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).