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

C25H23N5OS — CID 44578249

IUPAC3-methyl-4-[(4-methyl-1H-indol-5-yl)amino]-2-[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]thieno[2,3-b]pyridine-5-carbonitrile
SMILESCc1c(Nc2c(C#N)cnc3sc(/C=C/C(=O)N4CCCC4)c(C)c23)ccc2[nH]ccc12
InChIInChI=1S/C25H23N5OS/c1-15-18-9-10-27-20(18)6-5-19(15)29-24-17(13-26)14-28-25-23(24)16(2)21(32-25)7-8-22(31)30-11-3-4-12-30/h5-10,14,27H,3-4,11-12H2,1-2H3,(H,28,29)/b8-7+
InChIKeyGCWARPTUQCJUSX-BQYQJAHWSA-N
MW441.56 g/mol
LogP5.65
Rot. Bonds4

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

3-methyl-4-[(4-methyl-1H-indol-5-yl)amino]-2-[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]thieno[2,3-b]pyridine-5-carbonitrile (PubChem CID 44578249) has the molecular formula C25H23N5OS and a molecular weight of 441.56 g/mol. Its IUPAC name is 3-methyl-4-[(4-methyl-1H-indol-5-yl)amino]-2-[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]thieno[2,3-b]pyridine-5-carbonitrile.

Molecular Properties

Compound Name3-methyl-4-[(4-methyl-1H-indol-5-yl)amino]-2-[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]thieno[2,3-b]pyridine-5-carbonitrile
PubChem CID44578249
Molecular FormulaC25H23N5OS
Molecular Weight441.56 g/mol
Exact Mass441.16
IUPAC Name3-methyl-4-[(4-methyl-1H-indol-5-yl)amino]-2-[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]thieno[2,3-b]pyridine-5-carbonitrile
SMILESCc1c(Nc2c(C#N)cnc3sc(/C=C/C(=O)N4CCCC4)c(C)c23)ccc2[nH]ccc12
InChIInChI=1S/C25H23N5OS/c1-15-18-9-10-27-20(18)6-5-19(15)29-24-17(13-26)14-28-25-23(24)16(2)21(32-25)7-8-22(31)30-11-3-4-12-30/h5-10,14,27H,3-4,11-12H2,1-2H3,(H,28,29)/b8-7+
InChIKeyGCWARPTUQCJUSX-BQYQJAHWSA-N
XLogP5.65
TPSA84.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.56
LogP ≤ 55.65
H-Bond Donors ≤ 52
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 3-methyl-4-[(4-methyl-1H-indol-5-yl)amino]-2-[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]thieno[2,3-b]pyridine-5-carbonitrile?
The IUPAC name of 3-methyl-4-[(4-methyl-1H-indol-5-yl)amino]-2-[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]thieno[2,3-b]pyridine-5-carbonitrile (CID 44578249) is 3-methyl-4-[(4-methyl-1H-indol-5-yl)amino]-2-[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]thieno[2,3-b]pyridine-5-carbonitrile.
What is the SMILES notation for 3-methyl-4-[(4-methyl-1H-indol-5-yl)amino]-2-[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]thieno[2,3-b]pyridine-5-carbonitrile?
The canonical SMILES for 3-methyl-4-[(4-methyl-1H-indol-5-yl)amino]-2-[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]thieno[2,3-b]pyridine-5-carbonitrile is Cc1c(Nc2c(C#N)cnc3sc(/C=C/C(=O)N4CCCC4)c(C)c23)ccc2[nH]ccc12.
What is the InChIKey of 3-methyl-4-[(4-methyl-1H-indol-5-yl)amino]-2-[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]thieno[2,3-b]pyridine-5-carbonitrile?
The InChIKey is GCWARPTUQCJUSX-BQYQJAHWSA-N. The full InChI is InChI=1S/C25H23N5OS/c1-15-18-9-10-27-20(18)6-5-19(15)29-24-17(13-26)14-28-25-23(24)16(2)21(32-25)7-8-22(31)30-11-3-4-12-30/h5-10,14,27H,3-4,11-12H2,1-2H3,(H,28,29)/b8-7+.
What are the key properties of 3-methyl-4-[(4-methyl-1H-indol-5-yl)amino]-2-[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]thieno[2,3-b]pyridine-5-carbonitrile?
3-methyl-4-[(4-methyl-1H-indol-5-yl)amino]-2-[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]thieno[2,3-b]pyridine-5-carbonitrile has a molecular weight of 441.56 g/mol, XLogP of 5.65, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(4-methyl-1H-indol-5-yl)amino]-2-[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]thieno[2,3-b]pyridine-5-carbonitrile is sourced from PubChem (CID 44578249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).