(3Z)-3-(1H-imidazol-5-ylmethylidene)-5-(4-methylpiperazin-1-yl)sulfonyl-1H-indol-2-one

C17H19N5O3S — CID 177373732

IUPAC(3Z)-3-(1H-imidazol-5-ylmethylidene)-5-(4-methylpiperazin-1-yl)sulfonyl-1H-indol-2-one
SMILESCN1CCN(S(=O)(=O)c2ccc3c(c2)/C(=C/c2cnc[nH]2)C(=O)N3)CC1
InChIInChI=1S/C17H19N5O3S/c1-21-4-6-22(7-5-21)26(24,25)13-2-3-16-14(9-13)15(17(23)20-16)8-12-10-18-11-19-12/h2-3,8-11H,4-7H2,1H3,(H,18,19)(H,20,23)/b15-8-
InChIKeyPDAQJTIYUGIXEI-NVNXTCNLSA-N
MW373.44 g/mol
LogP0.84
Rot. Bonds3

About (3Z)-3-(1H-imidazol-5-ylmethylidene)-5-(4-methylpiperazin-1-yl)sulfonyl-1H-indol-2-one

(3Z)-3-(1H-imidazol-5-ylmethylidene)-5-(4-methylpiperazin-1-yl)sulfonyl-1H-indol-2-one (PubChem CID 177373732) has the molecular formula C17H19N5O3S and a molecular weight of 373.44 g/mol. Its IUPAC name is (3Z)-3-(1H-imidazol-5-ylmethylidene)-5-(4-methylpiperazin-1-yl)sulfonyl-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-3-(1H-imidazol-5-ylmethylidene)-5-(4-methylpiperazin-1-yl)sulfonyl-1H-indol-2-one
PubChem CID177373732
Molecular FormulaC17H19N5O3S
Molecular Weight373.44 g/mol
Exact Mass373.12
IUPAC Name(3Z)-3-(1H-imidazol-5-ylmethylidene)-5-(4-methylpiperazin-1-yl)sulfonyl-1H-indol-2-one
SMILESCN1CCN(S(=O)(=O)c2ccc3c(c2)/C(=C/c2cnc[nH]2)C(=O)N3)CC1
InChIInChI=1S/C17H19N5O3S/c1-21-4-6-22(7-5-21)26(24,25)13-2-3-16-14(9-13)15(17(23)20-16)8-12-10-18-11-19-12/h2-3,8-11H,4-7H2,1H3,(H,18,19)(H,20,23)/b15-8-
InChIKeyPDAQJTIYUGIXEI-NVNXTCNLSA-N
XLogP0.84
TPSA98.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.44
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3Z)-3-(1H-imidazol-5-ylmethylidene)-5-(4-methylpiperazin-1-yl)sulfonyl-1H-indol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-(1H-imidazol-5-ylmethylidene)-5-(4-methylpiperazin-1-yl)sulfonyl-1H-indol-2-one?
The IUPAC name of (3Z)-3-(1H-imidazol-5-ylmethylidene)-5-(4-methylpiperazin-1-yl)sulfonyl-1H-indol-2-one (CID 177373732) is (3Z)-3-(1H-imidazol-5-ylmethylidene)-5-(4-methylpiperazin-1-yl)sulfonyl-1H-indol-2-one.
What is the SMILES notation for (3Z)-3-(1H-imidazol-5-ylmethylidene)-5-(4-methylpiperazin-1-yl)sulfonyl-1H-indol-2-one?
The canonical SMILES for (3Z)-3-(1H-imidazol-5-ylmethylidene)-5-(4-methylpiperazin-1-yl)sulfonyl-1H-indol-2-one is CN1CCN(S(=O)(=O)c2ccc3c(c2)/C(=C/c2cnc[nH]2)C(=O)N3)CC1.
What is the InChIKey of (3Z)-3-(1H-imidazol-5-ylmethylidene)-5-(4-methylpiperazin-1-yl)sulfonyl-1H-indol-2-one?
The InChIKey is PDAQJTIYUGIXEI-NVNXTCNLSA-N. The full InChI is InChI=1S/C17H19N5O3S/c1-21-4-6-22(7-5-21)26(24,25)13-2-3-16-14(9-13)15(17(23)20-16)8-12-10-18-11-19-12/h2-3,8-11H,4-7H2,1H3,(H,18,19)(H,20,23)/b15-8-.
What are the key properties of (3Z)-3-(1H-imidazol-5-ylmethylidene)-5-(4-methylpiperazin-1-yl)sulfonyl-1H-indol-2-one?
(3Z)-3-(1H-imidazol-5-ylmethylidene)-5-(4-methylpiperazin-1-yl)sulfonyl-1H-indol-2-one has a molecular weight of 373.44 g/mol, XLogP of 0.84, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-(1H-imidazol-5-ylmethylidene)-5-(4-methylpiperazin-1-yl)sulfonyl-1H-indol-2-one is sourced from PubChem (CID 177373732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).