N-[(3E)-3-[(1-methylimidazol-2-yl)methylidene]-2-oxo-1H-indol-5-yl]methanesulfonamide

C14H14N4O3S — CID 121272861

IUPACN-[(3E)-3-[(1-methylimidazol-2-yl)methylidene]-2-oxo-1H-indol-5-yl]methanesulfonamide
SMILESCn1ccnc1/C=C1/C(=O)Nc2ccc(NS(C)(=O)=O)cc21
InChIInChI=1S/C14H14N4O3S/c1-18-6-5-15-13(18)8-11-10-7-9(17-22(2,20)21)3-4-12(10)16-14(11)19/h3-8,17H,1-2H3,(H,16,19)/b11-8+
InChIKeyCNTDISVCKZIHKK-DHZHZOJOSA-N
MW318.36 g/mol
LogP1.28
Rot. Bonds3

About N-[(3E)-3-[(1-methylimidazol-2-yl)methylidene]-2-oxo-1H-indol-5-yl]methanesulfonamide

N-[(3E)-3-[(1-methylimidazol-2-yl)methylidene]-2-oxo-1H-indol-5-yl]methanesulfonamide (PubChem CID 121272861) has the molecular formula C14H14N4O3S and a molecular weight of 318.36 g/mol. Its IUPAC name is N-[(3E)-3-[(1-methylimidazol-2-yl)methylidene]-2-oxo-1H-indol-5-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(3E)-3-[(1-methylimidazol-2-yl)methylidene]-2-oxo-1H-indol-5-yl]methanesulfonamide
PubChem CID121272861
Molecular FormulaC14H14N4O3S
Molecular Weight318.36 g/mol
Exact Mass318.08
IUPAC NameN-[(3E)-3-[(1-methylimidazol-2-yl)methylidene]-2-oxo-1H-indol-5-yl]methanesulfonamide
SMILESCn1ccnc1/C=C1/C(=O)Nc2ccc(NS(C)(=O)=O)cc21
InChIInChI=1S/C14H14N4O3S/c1-18-6-5-15-13(18)8-11-10-7-9(17-22(2,20)21)3-4-12(10)16-14(11)19/h3-8,17H,1-2H3,(H,16,19)/b11-8+
InChIKeyCNTDISVCKZIHKK-DHZHZOJOSA-N
XLogP1.28
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.36
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3E)-3-[(1-methylimidazol-2-yl)methylidene]-2-oxo-1H-indol-5-yl]methanesulfonamide?
The IUPAC name of N-[(3E)-3-[(1-methylimidazol-2-yl)methylidene]-2-oxo-1H-indol-5-yl]methanesulfonamide (CID 121272861) is N-[(3E)-3-[(1-methylimidazol-2-yl)methylidene]-2-oxo-1H-indol-5-yl]methanesulfonamide.
What is the SMILES notation for N-[(3E)-3-[(1-methylimidazol-2-yl)methylidene]-2-oxo-1H-indol-5-yl]methanesulfonamide?
The canonical SMILES for N-[(3E)-3-[(1-methylimidazol-2-yl)methylidene]-2-oxo-1H-indol-5-yl]methanesulfonamide is Cn1ccnc1/C=C1/C(=O)Nc2ccc(NS(C)(=O)=O)cc21.
What is the InChIKey of N-[(3E)-3-[(1-methylimidazol-2-yl)methylidene]-2-oxo-1H-indol-5-yl]methanesulfonamide?
The InChIKey is CNTDISVCKZIHKK-DHZHZOJOSA-N. The full InChI is InChI=1S/C14H14N4O3S/c1-18-6-5-15-13(18)8-11-10-7-9(17-22(2,20)21)3-4-12(10)16-14(11)19/h3-8,17H,1-2H3,(H,16,19)/b11-8+.
What are the key properties of N-[(3E)-3-[(1-methylimidazol-2-yl)methylidene]-2-oxo-1H-indol-5-yl]methanesulfonamide?
N-[(3E)-3-[(1-methylimidazol-2-yl)methylidene]-2-oxo-1H-indol-5-yl]methanesulfonamide has a molecular weight of 318.36 g/mol, XLogP of 1.28, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E)-3-[(1-methylimidazol-2-yl)methylidene]-2-oxo-1H-indol-5-yl]methanesulfonamide is sourced from PubChem (CID 121272861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).