1-N,3-N-bis(2-sulfanylethyl)-2,3-dihydroindole-1,3-dicarboxamide

C14H19N3O2S2 — CID 53475912

IUPAC1-N,3-N-bis(2-sulfanylethyl)-2,3-dihydroindole-1,3-dicarboxamide
SMILESO=C(NCCS)C1CN(C(=O)NCCS)c2ccccc21
InChIInChI=1S/C14H19N3O2S2/c18-13(15-5-7-20)11-9-17(14(19)16-6-8-21)12-4-2-1-3-10(11)12/h1-4,11,20-21H,5-9H2,(H,15,18)(H,16,19)
InChIKeyYEXFLSKGHHIPOT-UHFFFAOYSA-N
MW325.46 g/mol
LogP1.28
Rot. Bonds5

About 1-N,3-N-bis(2-sulfanylethyl)-2,3-dihydroindole-1,3-dicarboxamide

1-N,3-N-bis(2-sulfanylethyl)-2,3-dihydroindole-1,3-dicarboxamide (PubChem CID 53475912) has the molecular formula C14H19N3O2S2 and a molecular weight of 325.46 g/mol. Its IUPAC name is 1-N,3-N-bis(2-sulfanylethyl)-2,3-dihydroindole-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N,3-N-bis(2-sulfanylethyl)-2,3-dihydroindole-1,3-dicarboxamide
PubChem CID53475912
Molecular FormulaC14H19N3O2S2
Molecular Weight325.46 g/mol
Exact Mass325.09
IUPAC Name1-N,3-N-bis(2-sulfanylethyl)-2,3-dihydroindole-1,3-dicarboxamide
SMILESO=C(NCCS)C1CN(C(=O)NCCS)c2ccccc21
InChIInChI=1S/C14H19N3O2S2/c18-13(15-5-7-20)11-9-17(14(19)16-6-8-21)12-4-2-1-3-10(11)12/h1-4,11,20-21H,5-9H2,(H,15,18)(H,16,19)
InChIKeyYEXFLSKGHHIPOT-UHFFFAOYSA-N
XLogP1.28
TPSA61.44 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 51.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis(2-sulfanylethyl)-2,3-dihydroindole-1,3-dicarboxamide?
The IUPAC name of 1-N,3-N-bis(2-sulfanylethyl)-2,3-dihydroindole-1,3-dicarboxamide (CID 53475912) is 1-N,3-N-bis(2-sulfanylethyl)-2,3-dihydroindole-1,3-dicarboxamide.
What is the SMILES notation for 1-N,3-N-bis(2-sulfanylethyl)-2,3-dihydroindole-1,3-dicarboxamide?
The canonical SMILES for 1-N,3-N-bis(2-sulfanylethyl)-2,3-dihydroindole-1,3-dicarboxamide is O=C(NCCS)C1CN(C(=O)NCCS)c2ccccc21.
What is the InChIKey of 1-N,3-N-bis(2-sulfanylethyl)-2,3-dihydroindole-1,3-dicarboxamide?
The InChIKey is YEXFLSKGHHIPOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2S2/c18-13(15-5-7-20)11-9-17(14(19)16-6-8-21)12-4-2-1-3-10(11)12/h1-4,11,20-21H,5-9H2,(H,15,18)(H,16,19).
What are the key properties of 1-N,3-N-bis(2-sulfanylethyl)-2,3-dihydroindole-1,3-dicarboxamide?
1-N,3-N-bis(2-sulfanylethyl)-2,3-dihydroindole-1,3-dicarboxamide has a molecular weight of 325.46 g/mol, XLogP of 1.28, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-bis(2-sulfanylethyl)-2,3-dihydroindole-1,3-dicarboxamide is sourced from PubChem (CID 53475912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).