(2E)-N,N-diethyl-2-(2-oxo-5-sulfamoyl-1H-indol-3-ylidene)-2-(1H-pyrrol-2-yl)acetamide

C18H20N4O4S — CID 23647626

IUPAC(2E)-N,N-diethyl-2-(2-oxo-5-sulfamoyl-1H-indol-3-ylidene)-2-(1H-pyrrol-2-yl)acetamide
SMILESCCN(CC)C(=O)/C(=C1/C(=O)Nc2ccc(S(N)(=O)=O)cc21)c1ccc[nH]1
InChIInChI=1S/C18H20N4O4S/c1-3-22(4-2)18(24)16(14-6-5-9-20-14)15-12-10-11(27(19,25)26)7-8-13(12)21-17(15)23/h5-10,20H,3-4H2,1-2H3,(H,21,23)(H2,19,25,26)/b16-15+
InChIKeyGBLWBVVATVHLGH-FOCLMDBBSA-N
MW388.45 g/mol
LogP1.39
Rot. Bonds5

About (2E)-N,N-diethyl-2-(2-oxo-5-sulfamoyl-1H-indol-3-ylidene)-2-(1H-pyrrol-2-yl)acetamide

(2E)-N,N-diethyl-2-(2-oxo-5-sulfamoyl-1H-indol-3-ylidene)-2-(1H-pyrrol-2-yl)acetamide (PubChem CID 23647626) has the molecular formula C18H20N4O4S and a molecular weight of 388.45 g/mol. Its IUPAC name is (2E)-N,N-diethyl-2-(2-oxo-5-sulfamoyl-1H-indol-3-ylidene)-2-(1H-pyrrol-2-yl)acetamide.

Molecular Properties

Compound Name(2E)-N,N-diethyl-2-(2-oxo-5-sulfamoyl-1H-indol-3-ylidene)-2-(1H-pyrrol-2-yl)acetamide
PubChem CID23647626
Molecular FormulaC18H20N4O4S
Molecular Weight388.45 g/mol
Exact Mass388.12
IUPAC Name(2E)-N,N-diethyl-2-(2-oxo-5-sulfamoyl-1H-indol-3-ylidene)-2-(1H-pyrrol-2-yl)acetamide
SMILESCCN(CC)C(=O)/C(=C1/C(=O)Nc2ccc(S(N)(=O)=O)cc21)c1ccc[nH]1
InChIInChI=1S/C18H20N4O4S/c1-3-22(4-2)18(24)16(14-6-5-9-20-14)15-12-10-11(27(19,25)26)7-8-13(12)21-17(15)23/h5-10,20H,3-4H2,1-2H3,(H,21,23)(H2,19,25,26)/b16-15+
InChIKeyGBLWBVVATVHLGH-FOCLMDBBSA-N
XLogP1.39
TPSA125.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-N,N-diethyl-2-(2-oxo-5-sulfamoyl-1H-indol-3-ylidene)-2-(1H-pyrrol-2-yl)acetamide?
The IUPAC name of (2E)-N,N-diethyl-2-(2-oxo-5-sulfamoyl-1H-indol-3-ylidene)-2-(1H-pyrrol-2-yl)acetamide (CID 23647626) is (2E)-N,N-diethyl-2-(2-oxo-5-sulfamoyl-1H-indol-3-ylidene)-2-(1H-pyrrol-2-yl)acetamide.
What is the SMILES notation for (2E)-N,N-diethyl-2-(2-oxo-5-sulfamoyl-1H-indol-3-ylidene)-2-(1H-pyrrol-2-yl)acetamide?
The canonical SMILES for (2E)-N,N-diethyl-2-(2-oxo-5-sulfamoyl-1H-indol-3-ylidene)-2-(1H-pyrrol-2-yl)acetamide is CCN(CC)C(=O)/C(=C1/C(=O)Nc2ccc(S(N)(=O)=O)cc21)c1ccc[nH]1.
What is the InChIKey of (2E)-N,N-diethyl-2-(2-oxo-5-sulfamoyl-1H-indol-3-ylidene)-2-(1H-pyrrol-2-yl)acetamide?
The InChIKey is GBLWBVVATVHLGH-FOCLMDBBSA-N. The full InChI is InChI=1S/C18H20N4O4S/c1-3-22(4-2)18(24)16(14-6-5-9-20-14)15-12-10-11(27(19,25)26)7-8-13(12)21-17(15)23/h5-10,20H,3-4H2,1-2H3,(H,21,23)(H2,19,25,26)/b16-15+.
What are the key properties of (2E)-N,N-diethyl-2-(2-oxo-5-sulfamoyl-1H-indol-3-ylidene)-2-(1H-pyrrol-2-yl)acetamide?
(2E)-N,N-diethyl-2-(2-oxo-5-sulfamoyl-1H-indol-3-ylidene)-2-(1H-pyrrol-2-yl)acetamide has a molecular weight of 388.45 g/mol, XLogP of 1.39, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N,N-diethyl-2-(2-oxo-5-sulfamoyl-1H-indol-3-ylidene)-2-(1H-pyrrol-2-yl)acetamide is sourced from PubChem (CID 23647626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).