4-[(4-methyl-1H-indol-5-yl)amino]-2-[(E)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]thieno[2,3-b]pyridine-5-carbonitrile

C25H24N6OS — CID 44578756

IUPAC4-[(4-methyl-1H-indol-5-yl)amino]-2-[(E)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]thieno[2,3-b]pyridine-5-carbonitrile
SMILESCc1c(Nc2c(C#N)cnc3sc(/C=C/C(=O)N4CCN(C)CC4)cc23)ccc2[nH]ccc12
InChIInChI=1S/C25H24N6OS/c1-16-19-7-8-27-22(19)5-4-21(16)29-24-17(14-26)15-28-25-20(24)13-18(33-25)3-6-23(32)31-11-9-30(2)10-12-31/h3-8,13,15,27H,9-12H2,1-2H3,(H,28,29)/b6-3+
InChIKeyHHLNVCKLKSYSJN-ZZXKWVIFSA-N
MW456.58 g/mol
LogP4.49
Rot. Bonds4

About 4-[(4-methyl-1H-indol-5-yl)amino]-2-[(E)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]thieno[2,3-b]pyridine-5-carbonitrile

4-[(4-methyl-1H-indol-5-yl)amino]-2-[(E)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]thieno[2,3-b]pyridine-5-carbonitrile (PubChem CID 44578756) has the molecular formula C25H24N6OS and a molecular weight of 456.58 g/mol. Its IUPAC name is 4-[(4-methyl-1H-indol-5-yl)amino]-2-[(E)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]thieno[2,3-b]pyridine-5-carbonitrile.

Molecular Properties

Compound Name4-[(4-methyl-1H-indol-5-yl)amino]-2-[(E)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]thieno[2,3-b]pyridine-5-carbonitrile
PubChem CID44578756
Molecular FormulaC25H24N6OS
Molecular Weight456.58 g/mol
Exact Mass456.17
IUPAC Name4-[(4-methyl-1H-indol-5-yl)amino]-2-[(E)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]thieno[2,3-b]pyridine-5-carbonitrile
SMILESCc1c(Nc2c(C#N)cnc3sc(/C=C/C(=O)N4CCN(C)CC4)cc23)ccc2[nH]ccc12
InChIInChI=1S/C25H24N6OS/c1-16-19-7-8-27-22(19)5-4-21(16)29-24-17(14-26)15-28-25-20(24)13-18(33-25)3-6-23(32)31-11-9-30(2)10-12-31/h3-8,13,15,27H,9-12H2,1-2H3,(H,28,29)/b6-3+
InChIKeyHHLNVCKLKSYSJN-ZZXKWVIFSA-N
XLogP4.49
TPSA88.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.58
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[(4-methyl-1H-indol-5-yl)amino]-2-[(E)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]thieno[2,3-b]pyridine-5-carbonitrile 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 4-[(4-methyl-1H-indol-5-yl)amino]-2-[(E)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]thieno[2,3-b]pyridine-5-carbonitrile?
The IUPAC name of 4-[(4-methyl-1H-indol-5-yl)amino]-2-[(E)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]thieno[2,3-b]pyridine-5-carbonitrile (CID 44578756) is 4-[(4-methyl-1H-indol-5-yl)amino]-2-[(E)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]thieno[2,3-b]pyridine-5-carbonitrile.
What is the SMILES notation for 4-[(4-methyl-1H-indol-5-yl)amino]-2-[(E)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]thieno[2,3-b]pyridine-5-carbonitrile?
The canonical SMILES for 4-[(4-methyl-1H-indol-5-yl)amino]-2-[(E)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]thieno[2,3-b]pyridine-5-carbonitrile is Cc1c(Nc2c(C#N)cnc3sc(/C=C/C(=O)N4CCN(C)CC4)cc23)ccc2[nH]ccc12.
What is the InChIKey of 4-[(4-methyl-1H-indol-5-yl)amino]-2-[(E)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]thieno[2,3-b]pyridine-5-carbonitrile?
The InChIKey is HHLNVCKLKSYSJN-ZZXKWVIFSA-N. The full InChI is InChI=1S/C25H24N6OS/c1-16-19-7-8-27-22(19)5-4-21(16)29-24-17(14-26)15-28-25-20(24)13-18(33-25)3-6-23(32)31-11-9-30(2)10-12-31/h3-8,13,15,27H,9-12H2,1-2H3,(H,28,29)/b6-3+.
What are the key properties of 4-[(4-methyl-1H-indol-5-yl)amino]-2-[(E)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]thieno[2,3-b]pyridine-5-carbonitrile?
4-[(4-methyl-1H-indol-5-yl)amino]-2-[(E)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]thieno[2,3-b]pyridine-5-carbonitrile has a molecular weight of 456.58 g/mol, XLogP of 4.49, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methyl-1H-indol-5-yl)amino]-2-[(E)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]thieno[2,3-b]pyridine-5-carbonitrile is sourced from PubChem (CID 44578756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).