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

C24H21N3O4S — CID 4794915

IUPACN-(2-cyanoethyl)-N-[[5-[(2-oxo-1-phenylindol-3-ylidene)methyl]furan-2-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)N(CCC#N)Cc1ccc(C=C2C(=O)N(c3ccccc3)c3ccccc32)o1
InChIInChI=1S/C24H21N3O4S/c1-32(29,30)26(15-7-14-25)17-20-13-12-19(31-20)16-22-21-10-5-6-11-23(21)27(24(22)28)18-8-3-2-4-9-18/h2-6,8-13,16H,7,15,17H2,1H3
InChIKeyDDIKJIGIJGDJFI-UHFFFAOYSA-N
MW447.52 g/mol
LogP4.17
Rot. Bonds7

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

N-(2-cyanoethyl)-N-[[5-[(2-oxo-1-phenylindol-3-ylidene)methyl]furan-2-yl]methyl]methanesulfonamide (PubChem CID 4794915) has the molecular formula C24H21N3O4S and a molecular weight of 447.52 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-[[5-[(2-oxo-1-phenylindol-3-ylidene)methyl]furan-2-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-[[5-[(2-oxo-1-phenylindol-3-ylidene)methyl]furan-2-yl]methyl]methanesulfonamide
PubChem CID4794915
Molecular FormulaC24H21N3O4S
Molecular Weight447.52 g/mol
Exact Mass447.13
IUPAC NameN-(2-cyanoethyl)-N-[[5-[(2-oxo-1-phenylindol-3-ylidene)methyl]furan-2-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)N(CCC#N)Cc1ccc(C=C2C(=O)N(c3ccccc3)c3ccccc32)o1
InChIInChI=1S/C24H21N3O4S/c1-32(29,30)26(15-7-14-25)17-20-13-12-19(31-20)16-22-21-10-5-6-11-23(21)27(24(22)28)18-8-3-2-4-9-18/h2-6,8-13,16H,7,15,17H2,1H3
InChIKeyDDIKJIGIJGDJFI-UHFFFAOYSA-N
XLogP4.17
TPSA94.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 54.17
H-Bond Donors ≤ 50
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-1-phenylindol-3-ylidene)methyl]furan-2-yl]methyl]methanesulfonamide?
The IUPAC name of N-(2-cyanoethyl)-N-[[5-[(2-oxo-1-phenylindol-3-ylidene)methyl]furan-2-yl]methyl]methanesulfonamide (CID 4794915) is N-(2-cyanoethyl)-N-[[5-[(2-oxo-1-phenylindol-3-ylidene)methyl]furan-2-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-[[5-[(2-oxo-1-phenylindol-3-ylidene)methyl]furan-2-yl]methyl]methanesulfonamide?
The canonical SMILES for N-(2-cyanoethyl)-N-[[5-[(2-oxo-1-phenylindol-3-ylidene)methyl]furan-2-yl]methyl]methanesulfonamide is CS(=O)(=O)N(CCC#N)Cc1ccc(C=C2C(=O)N(c3ccccc3)c3ccccc32)o1.
What is the InChIKey of N-(2-cyanoethyl)-N-[[5-[(2-oxo-1-phenylindol-3-ylidene)methyl]furan-2-yl]methyl]methanesulfonamide?
The InChIKey is DDIKJIGIJGDJFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O4S/c1-32(29,30)26(15-7-14-25)17-20-13-12-19(31-20)16-22-21-10-5-6-11-23(21)27(24(22)28)18-8-3-2-4-9-18/h2-6,8-13,16H,7,15,17H2,1H3.
What are the key properties of N-(2-cyanoethyl)-N-[[5-[(2-oxo-1-phenylindol-3-ylidene)methyl]furan-2-yl]methyl]methanesulfonamide?
N-(2-cyanoethyl)-N-[[5-[(2-oxo-1-phenylindol-3-ylidene)methyl]furan-2-yl]methyl]methanesulfonamide has a molecular weight of 447.52 g/mol, XLogP of 4.17, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N-[[5-[(2-oxo-1-phenylindol-3-ylidene)methyl]furan-2-yl]methyl]methanesulfonamide is sourced from PubChem (CID 4794915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).