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

C23H19N5OS — CID 44578250

IUPAC4-(1H-indol-5-ylamino)-2-[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]thieno[2,3-b]pyridine-5-carbonitrile
SMILESN#Cc1cnc2sc(/C=C/C(=O)N3CCCC3)cc2c1Nc1ccc2[nH]ccc2c1
InChIInChI=1S/C23H19N5OS/c24-13-16-14-26-23-19(12-18(30-23)4-6-21(29)28-9-1-2-10-28)22(16)27-17-3-5-20-15(11-17)7-8-25-20/h3-8,11-12,14,25H,1-2,9-10H2,(H,26,27)/b6-4+
InChIKeyPFFHEEYWZHAUNY-GQCTYLIASA-N
MW413.51 g/mol
LogP5.03
Rot. Bonds4

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

4-(1H-indol-5-ylamino)-2-[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]thieno[2,3-b]pyridine-5-carbonitrile (PubChem CID 44578250) has the molecular formula C23H19N5OS and a molecular weight of 413.51 g/mol. Its IUPAC name is 4-(1H-indol-5-ylamino)-2-[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]thieno[2,3-b]pyridine-5-carbonitrile.

Molecular Properties

Compound Name4-(1H-indol-5-ylamino)-2-[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]thieno[2,3-b]pyridine-5-carbonitrile
PubChem CID44578250
Molecular FormulaC23H19N5OS
Molecular Weight413.51 g/mol
Exact Mass413.13
IUPAC Name4-(1H-indol-5-ylamino)-2-[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]thieno[2,3-b]pyridine-5-carbonitrile
SMILESN#Cc1cnc2sc(/C=C/C(=O)N3CCCC3)cc2c1Nc1ccc2[nH]ccc2c1
InChIInChI=1S/C23H19N5OS/c24-13-16-14-26-23-19(12-18(30-23)4-6-21(29)28-9-1-2-10-28)22(16)27-17-3-5-20-15(11-17)7-8-25-20/h3-8,11-12,14,25H,1-2,9-10H2,(H,26,27)/b6-4+
InChIKeyPFFHEEYWZHAUNY-GQCTYLIASA-N
XLogP5.03
TPSA84.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.51
LogP ≤ 55.03
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 4-(1H-indol-5-ylamino)-2-[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]thieno[2,3-b]pyridine-5-carbonitrile?
The IUPAC name of 4-(1H-indol-5-ylamino)-2-[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]thieno[2,3-b]pyridine-5-carbonitrile (CID 44578250) is 4-(1H-indol-5-ylamino)-2-[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]thieno[2,3-b]pyridine-5-carbonitrile.
What is the SMILES notation for 4-(1H-indol-5-ylamino)-2-[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]thieno[2,3-b]pyridine-5-carbonitrile?
The canonical SMILES for 4-(1H-indol-5-ylamino)-2-[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]thieno[2,3-b]pyridine-5-carbonitrile is N#Cc1cnc2sc(/C=C/C(=O)N3CCCC3)cc2c1Nc1ccc2[nH]ccc2c1.
What is the InChIKey of 4-(1H-indol-5-ylamino)-2-[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]thieno[2,3-b]pyridine-5-carbonitrile?
The InChIKey is PFFHEEYWZHAUNY-GQCTYLIASA-N. The full InChI is InChI=1S/C23H19N5OS/c24-13-16-14-26-23-19(12-18(30-23)4-6-21(29)28-9-1-2-10-28)22(16)27-17-3-5-20-15(11-17)7-8-25-20/h3-8,11-12,14,25H,1-2,9-10H2,(H,26,27)/b6-4+.
What are the key properties of 4-(1H-indol-5-ylamino)-2-[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]thieno[2,3-b]pyridine-5-carbonitrile?
4-(1H-indol-5-ylamino)-2-[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]thieno[2,3-b]pyridine-5-carbonitrile has a molecular weight of 413.51 g/mol, XLogP of 5.03, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-indol-5-ylamino)-2-[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]thieno[2,3-b]pyridine-5-carbonitrile is sourced from PubChem (CID 44578250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).