N-(2-cyanoethyl)-N-[[5-[(2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]methyl]methanesulfonamide

C18H17N3O4S — CID 3992138

IUPACN-(2-cyanoethyl)-N-[[5-[(2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)N(CCC#N)Cc1ccc(C=C2C(=O)Nc3ccccc32)o1
InChIInChI=1S/C18H17N3O4S/c1-26(23,24)21(10-4-9-19)12-14-8-7-13(25-14)11-16-15-5-2-3-6-17(15)20-18(16)22/h2-3,5-8,11H,4,10,12H2,1H3,(H,20,22)
InChIKeyWZFDTGVBKSZGKW-UHFFFAOYSA-N
MW371.42 g/mol
LogP2.45
Rot. Bonds6

About N-(2-cyanoethyl)-N-[[5-[(2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]methyl]methanesulfonamide

N-(2-cyanoethyl)-N-[[5-[(2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]methyl]methanesulfonamide (PubChem CID 3992138) has the molecular formula C18H17N3O4S and a molecular weight of 371.42 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-[[5-[(2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-[[5-[(2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]methyl]methanesulfonamide
PubChem CID3992138
Molecular FormulaC18H17N3O4S
Molecular Weight371.42 g/mol
Exact Mass371.09
IUPAC NameN-(2-cyanoethyl)-N-[[5-[(2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)N(CCC#N)Cc1ccc(C=C2C(=O)Nc3ccccc32)o1
InChIInChI=1S/C18H17N3O4S/c1-26(23,24)21(10-4-9-19)12-14-8-7-13(25-14)11-16-15-5-2-3-6-17(15)20-18(16)22/h2-3,5-8,11H,4,10,12H2,1H3,(H,20,22)
InChIKeyWZFDTGVBKSZGKW-UHFFFAOYSA-N
XLogP2.45
TPSA103.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 N-(2-cyanoethyl)-N-[[5-[(2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]methyl]methanesulfonamide?
The IUPAC name of N-(2-cyanoethyl)-N-[[5-[(2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]methyl]methanesulfonamide (CID 3992138) is N-(2-cyanoethyl)-N-[[5-[(2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-[[5-[(2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]methyl]methanesulfonamide?
The canonical SMILES for N-(2-cyanoethyl)-N-[[5-[(2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]methyl]methanesulfonamide is CS(=O)(=O)N(CCC#N)Cc1ccc(C=C2C(=O)Nc3ccccc32)o1.
What is the InChIKey of N-(2-cyanoethyl)-N-[[5-[(2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]methyl]methanesulfonamide?
The InChIKey is WZFDTGVBKSZGKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4S/c1-26(23,24)21(10-4-9-19)12-14-8-7-13(25-14)11-16-15-5-2-3-6-17(15)20-18(16)22/h2-3,5-8,11H,4,10,12H2,1H3,(H,20,22).
What are the key properties of N-(2-cyanoethyl)-N-[[5-[(2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]methyl]methanesulfonamide?
N-(2-cyanoethyl)-N-[[5-[(2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]methyl]methanesulfonamide has a molecular weight of 371.42 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N-[[5-[(2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]methyl]methanesulfonamide is sourced from PubChem (CID 3992138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).