N-[5-[2-[2-(5-amino-1,3,4-selenadiazol-2-yl)ethylsulfanyl]ethyl]-1,3,4-selenadiazol-2-yl]-2-(1-methylindol-3-yl)acetamide

C19H21N7OSSe2 — CID 155515367

IUPACN-[5-[2-[2-(5-amino-1,3,4-selenadiazol-2-yl)ethylsulfanyl]ethyl]-1,3,4-selenadiazol-2-yl]-2-(1-methylindol-3-yl)acetamide
SMILESCn1cc(CC(=O)Nc2nnc(CCSCCc3nnc(N)[se]3)[se]2)c2ccccc21
InChIInChI=1S/C19H21N7OSSe2/c1-26-11-12(13-4-2-3-5-14(13)26)10-15(27)21-19-25-23-17(30-19)7-9-28-8-6-16-22-24-18(20)29-16/h2-5,11H,6-10H2,1H3,(H2,20,24)(H,21,25,27)
InChIKeyKHBFOXPPERCDLP-UHFFFAOYSA-N
MW553.41 g/mol
LogP1.15
Rot. Bonds9

About N-[5-[2-[2-(5-amino-1,3,4-selenadiazol-2-yl)ethylsulfanyl]ethyl]-1,3,4-selenadiazol-2-yl]-2-(1-methylindol-3-yl)acetamide

N-[5-[2-[2-(5-amino-1,3,4-selenadiazol-2-yl)ethylsulfanyl]ethyl]-1,3,4-selenadiazol-2-yl]-2-(1-methylindol-3-yl)acetamide (PubChem CID 155515367) has the molecular formula C19H21N7OSSe2 and a molecular weight of 553.41 g/mol. Its IUPAC name is N-[5-[2-[2-(5-amino-1,3,4-selenadiazol-2-yl)ethylsulfanyl]ethyl]-1,3,4-selenadiazol-2-yl]-2-(1-methylindol-3-yl)acetamide.

Molecular Properties

Compound NameN-[5-[2-[2-(5-amino-1,3,4-selenadiazol-2-yl)ethylsulfanyl]ethyl]-1,3,4-selenadiazol-2-yl]-2-(1-methylindol-3-yl)acetamide
PubChem CID155515367
Molecular FormulaC19H21N7OSSe2
Molecular Weight553.41 g/mol
Exact Mass554.99
IUPAC NameN-[5-[2-[2-(5-amino-1,3,4-selenadiazol-2-yl)ethylsulfanyl]ethyl]-1,3,4-selenadiazol-2-yl]-2-(1-methylindol-3-yl)acetamide
SMILESCn1cc(CC(=O)Nc2nnc(CCSCCc3nnc(N)[se]3)[se]2)c2ccccc21
InChIInChI=1S/C19H21N7OSSe2/c1-26-11-12(13-4-2-3-5-14(13)26)10-15(27)21-19-25-23-17(30-19)7-9-28-8-6-16-22-24-18(20)29-16/h2-5,11H,6-10H2,1H3,(H2,20,24)(H,21,25,27)
InChIKeyKHBFOXPPERCDLP-UHFFFAOYSA-N
XLogP1.15
TPSA111.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.41
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[2-(5-amino-1,3,4-selenadiazol-2-yl)ethylsulfanyl]ethyl]-1,3,4-selenadiazol-2-yl]-2-(1-methylindol-3-yl)acetamide?
The IUPAC name of N-[5-[2-[2-(5-amino-1,3,4-selenadiazol-2-yl)ethylsulfanyl]ethyl]-1,3,4-selenadiazol-2-yl]-2-(1-methylindol-3-yl)acetamide (CID 155515367) is N-[5-[2-[2-(5-amino-1,3,4-selenadiazol-2-yl)ethylsulfanyl]ethyl]-1,3,4-selenadiazol-2-yl]-2-(1-methylindol-3-yl)acetamide.
What is the SMILES notation for N-[5-[2-[2-(5-amino-1,3,4-selenadiazol-2-yl)ethylsulfanyl]ethyl]-1,3,4-selenadiazol-2-yl]-2-(1-methylindol-3-yl)acetamide?
The canonical SMILES for N-[5-[2-[2-(5-amino-1,3,4-selenadiazol-2-yl)ethylsulfanyl]ethyl]-1,3,4-selenadiazol-2-yl]-2-(1-methylindol-3-yl)acetamide is Cn1cc(CC(=O)Nc2nnc(CCSCCc3nnc(N)[se]3)[se]2)c2ccccc21.
What is the InChIKey of N-[5-[2-[2-(5-amino-1,3,4-selenadiazol-2-yl)ethylsulfanyl]ethyl]-1,3,4-selenadiazol-2-yl]-2-(1-methylindol-3-yl)acetamide?
The InChIKey is KHBFOXPPERCDLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N7OSSe2/c1-26-11-12(13-4-2-3-5-14(13)26)10-15(27)21-19-25-23-17(30-19)7-9-28-8-6-16-22-24-18(20)29-16/h2-5,11H,6-10H2,1H3,(H2,20,24)(H,21,25,27).
What are the key properties of N-[5-[2-[2-(5-amino-1,3,4-selenadiazol-2-yl)ethylsulfanyl]ethyl]-1,3,4-selenadiazol-2-yl]-2-(1-methylindol-3-yl)acetamide?
N-[5-[2-[2-(5-amino-1,3,4-selenadiazol-2-yl)ethylsulfanyl]ethyl]-1,3,4-selenadiazol-2-yl]-2-(1-methylindol-3-yl)acetamide has a molecular weight of 553.41 g/mol, XLogP of 1.15, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-[2-(5-amino-1,3,4-selenadiazol-2-yl)ethylsulfanyl]ethyl]-1,3,4-selenadiazol-2-yl]-2-(1-methylindol-3-yl)acetamide is sourced from PubChem (CID 155515367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).