N-[[2-[(E)-(1-acetyl-3-oxoindol-2-ylidene)methyl]quinolin-6-yl]methyl]methanesulfonamide

C22H19N3O4S — CID 176732688

IUPACN-[[2-[(E)-(1-acetyl-3-oxoindol-2-ylidene)methyl]quinolin-6-yl]methyl]methanesulfonamide
SMILESCC(=O)N1/C(=C/c2ccc3cc(CNS(C)(=O)=O)ccc3n2)C(=O)c2ccccc21
InChIInChI=1S/C22H19N3O4S/c1-14(26)25-20-6-4-3-5-18(20)22(27)21(25)12-17-9-8-16-11-15(7-10-19(16)24-17)13-23-30(2,28)29/h3-12,23H,13H2,1-2H3/b21-12+
InChIKeyACPGMJMCDWXLTD-CIAFOILYSA-N
MW421.48 g/mol
LogP2.87
Rot. Bonds4

About N-[[2-[(E)-(1-acetyl-3-oxoindol-2-ylidene)methyl]quinolin-6-yl]methyl]methanesulfonamide

N-[[2-[(E)-(1-acetyl-3-oxoindol-2-ylidene)methyl]quinolin-6-yl]methyl]methanesulfonamide (PubChem CID 176732688) has the molecular formula C22H19N3O4S and a molecular weight of 421.48 g/mol. Its IUPAC name is N-[[2-[(E)-(1-acetyl-3-oxoindol-2-ylidene)methyl]quinolin-6-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[2-[(E)-(1-acetyl-3-oxoindol-2-ylidene)methyl]quinolin-6-yl]methyl]methanesulfonamide
PubChem CID176732688
Molecular FormulaC22H19N3O4S
Molecular Weight421.48 g/mol
Exact Mass421.11
IUPAC NameN-[[2-[(E)-(1-acetyl-3-oxoindol-2-ylidene)methyl]quinolin-6-yl]methyl]methanesulfonamide
SMILESCC(=O)N1/C(=C/c2ccc3cc(CNS(C)(=O)=O)ccc3n2)C(=O)c2ccccc21
InChIInChI=1S/C22H19N3O4S/c1-14(26)25-20-6-4-3-5-18(20)22(27)21(25)12-17-9-8-16-11-15(7-10-19(16)24-17)13-23-30(2,28)29/h3-12,23H,13H2,1-2H3/b21-12+
InChIKeyACPGMJMCDWXLTD-CIAFOILYSA-N
XLogP2.87
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 52.87
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-[(E)-(1-acetyl-3-oxoindol-2-ylidene)methyl]quinolin-6-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[2-[(E)-(1-acetyl-3-oxoindol-2-ylidene)methyl]quinolin-6-yl]methyl]methanesulfonamide (CID 176732688) is N-[[2-[(E)-(1-acetyl-3-oxoindol-2-ylidene)methyl]quinolin-6-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[2-[(E)-(1-acetyl-3-oxoindol-2-ylidene)methyl]quinolin-6-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[2-[(E)-(1-acetyl-3-oxoindol-2-ylidene)methyl]quinolin-6-yl]methyl]methanesulfonamide is CC(=O)N1/C(=C/c2ccc3cc(CNS(C)(=O)=O)ccc3n2)C(=O)c2ccccc21.
What is the InChIKey of N-[[2-[(E)-(1-acetyl-3-oxoindol-2-ylidene)methyl]quinolin-6-yl]methyl]methanesulfonamide?
The InChIKey is ACPGMJMCDWXLTD-CIAFOILYSA-N. The full InChI is InChI=1S/C22H19N3O4S/c1-14(26)25-20-6-4-3-5-18(20)22(27)21(25)12-17-9-8-16-11-15(7-10-19(16)24-17)13-23-30(2,28)29/h3-12,23H,13H2,1-2H3/b21-12+.
What are the key properties of N-[[2-[(E)-(1-acetyl-3-oxoindol-2-ylidene)methyl]quinolin-6-yl]methyl]methanesulfonamide?
N-[[2-[(E)-(1-acetyl-3-oxoindol-2-ylidene)methyl]quinolin-6-yl]methyl]methanesulfonamide has a molecular weight of 421.48 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(E)-(1-acetyl-3-oxoindol-2-ylidene)methyl]quinolin-6-yl]methyl]methanesulfonamide is sourced from PubChem (CID 176732688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).