2-(1-ethylindol-3-yl)sulfanyl-N-(4-nitrophenyl)acetamide

C18H17N3O3S — CID 3397457

IUPAC2-(1-ethylindol-3-yl)sulfanyl-N-(4-nitrophenyl)acetamide
SMILESCCn1cc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)c2ccccc21
InChIInChI=1S/C18H17N3O3S/c1-2-20-11-17(15-5-3-4-6-16(15)20)25-12-18(22)19-13-7-9-14(10-8-13)21(23)24/h3-11H,2,12H2,1H3,(H,19,22)
InChIKeyRGCAGTMXKXMYJN-UHFFFAOYSA-N
MW355.42 g/mol
LogP4.30
Rot. Bonds6

About 2-(1-ethylindol-3-yl)sulfanyl-N-(4-nitrophenyl)acetamide

2-(1-ethylindol-3-yl)sulfanyl-N-(4-nitrophenyl)acetamide (PubChem CID 3397457) has the molecular formula C18H17N3O3S and a molecular weight of 355.42 g/mol. Its IUPAC name is 2-(1-ethylindol-3-yl)sulfanyl-N-(4-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-(1-ethylindol-3-yl)sulfanyl-N-(4-nitrophenyl)acetamide
PubChem CID3397457
Molecular FormulaC18H17N3O3S
Molecular Weight355.42 g/mol
Exact Mass355.10
IUPAC Name2-(1-ethylindol-3-yl)sulfanyl-N-(4-nitrophenyl)acetamide
SMILESCCn1cc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)c2ccccc21
InChIInChI=1S/C18H17N3O3S/c1-2-20-11-17(15-5-3-4-6-16(15)20)25-12-18(22)19-13-7-9-14(10-8-13)21(23)24/h3-11H,2,12H2,1H3,(H,19,22)
InChIKeyRGCAGTMXKXMYJN-UHFFFAOYSA-N
XLogP4.30
TPSA77.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 54.30
H-Bond Donors ≤ 51
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-(1-ethylindol-3-yl)sulfanyl-N-(4-nitrophenyl)acetamide?
The IUPAC name of 2-(1-ethylindol-3-yl)sulfanyl-N-(4-nitrophenyl)acetamide (CID 3397457) is 2-(1-ethylindol-3-yl)sulfanyl-N-(4-nitrophenyl)acetamide.
What is the SMILES notation for 2-(1-ethylindol-3-yl)sulfanyl-N-(4-nitrophenyl)acetamide?
The canonical SMILES for 2-(1-ethylindol-3-yl)sulfanyl-N-(4-nitrophenyl)acetamide is CCn1cc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)c2ccccc21.
What is the InChIKey of 2-(1-ethylindol-3-yl)sulfanyl-N-(4-nitrophenyl)acetamide?
The InChIKey is RGCAGTMXKXMYJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3S/c1-2-20-11-17(15-5-3-4-6-16(15)20)25-12-18(22)19-13-7-9-14(10-8-13)21(23)24/h3-11H,2,12H2,1H3,(H,19,22).
What are the key properties of 2-(1-ethylindol-3-yl)sulfanyl-N-(4-nitrophenyl)acetamide?
2-(1-ethylindol-3-yl)sulfanyl-N-(4-nitrophenyl)acetamide has a molecular weight of 355.42 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethylindol-3-yl)sulfanyl-N-(4-nitrophenyl)acetamide is sourced from PubChem (CID 3397457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).