4-[(5-amino-1H-indol-3-yl)sulfonyl]piperazine-2,6-dione

C12H12N4O4S — CID 66085638

IUPAC4-[(5-amino-1H-indol-3-yl)sulfonyl]piperazine-2,6-dione
SMILESNc1ccc2[nH]cc(S(=O)(=O)N3CC(=O)NC(=O)C3)c2c1
InChIInChI=1S/C12H12N4O4S/c13-7-1-2-9-8(3-7)10(4-14-9)21(19,20)16-5-11(17)15-12(18)6-16/h1-4,14H,5-6,13H2,(H,15,17,18)
InChIKeyPSFLVZAQRHXSCZ-UHFFFAOYSA-N
MW308.32 g/mol
LogP-0.60
Rot. Bonds2

About 4-[(5-amino-1H-indol-3-yl)sulfonyl]piperazine-2,6-dione

4-[(5-amino-1H-indol-3-yl)sulfonyl]piperazine-2,6-dione (PubChem CID 66085638) has the molecular formula C12H12N4O4S and a molecular weight of 308.32 g/mol. Its IUPAC name is 4-[(5-amino-1H-indol-3-yl)sulfonyl]piperazine-2,6-dione.

Molecular Properties

Compound Name4-[(5-amino-1H-indol-3-yl)sulfonyl]piperazine-2,6-dione
PubChem CID66085638
Molecular FormulaC12H12N4O4S
Molecular Weight308.32 g/mol
Exact Mass308.06
IUPAC Name4-[(5-amino-1H-indol-3-yl)sulfonyl]piperazine-2,6-dione
SMILESNc1ccc2[nH]cc(S(=O)(=O)N3CC(=O)NC(=O)C3)c2c1
InChIInChI=1S/C12H12N4O4S/c13-7-1-2-9-8(3-7)10(4-14-9)21(19,20)16-5-11(17)15-12(18)6-16/h1-4,14H,5-6,13H2,(H,15,17,18)
InChIKeyPSFLVZAQRHXSCZ-UHFFFAOYSA-N
XLogP-0.60
TPSA125.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.32
LogP ≤ 5-0.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-amino-1H-indol-3-yl)sulfonyl]piperazine-2,6-dione?
The IUPAC name of 4-[(5-amino-1H-indol-3-yl)sulfonyl]piperazine-2,6-dione (CID 66085638) is 4-[(5-amino-1H-indol-3-yl)sulfonyl]piperazine-2,6-dione.
What is the SMILES notation for 4-[(5-amino-1H-indol-3-yl)sulfonyl]piperazine-2,6-dione?
The canonical SMILES for 4-[(5-amino-1H-indol-3-yl)sulfonyl]piperazine-2,6-dione is Nc1ccc2[nH]cc(S(=O)(=O)N3CC(=O)NC(=O)C3)c2c1.
What is the InChIKey of 4-[(5-amino-1H-indol-3-yl)sulfonyl]piperazine-2,6-dione?
The InChIKey is PSFLVZAQRHXSCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O4S/c13-7-1-2-9-8(3-7)10(4-14-9)21(19,20)16-5-11(17)15-12(18)6-16/h1-4,14H,5-6,13H2,(H,15,17,18).
What are the key properties of 4-[(5-amino-1H-indol-3-yl)sulfonyl]piperazine-2,6-dione?
4-[(5-amino-1H-indol-3-yl)sulfonyl]piperazine-2,6-dione has a molecular weight of 308.32 g/mol, XLogP of -0.60, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-amino-1H-indol-3-yl)sulfonyl]piperazine-2,6-dione is sourced from PubChem (CID 66085638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).