1-(2,3-dihydro-1H-inden-1-yl)-6-methyl-2-[(E)-3-oxo-3-thiomorpholin-4-ylprop-1-enyl]pyrrolo[2,3-b]pyridine-3-carbonitrile

C25H24N4OS — CID 69055914

IUPAC1-(2,3-dihydro-1H-inden-1-yl)-6-methyl-2-[(E)-3-oxo-3-thiomorpholin-4-ylprop-1-enyl]pyrrolo[2,3-b]pyridine-3-carbonitrile
SMILESCc1ccc2c(C#N)c(/C=C/C(=O)N3CCSCC3)n(C3CCc4ccccc43)c2n1
InChIInChI=1S/C25H24N4OS/c1-17-6-8-20-21(16-26)23(10-11-24(30)28-12-14-31-15-13-28)29(25(20)27-17)22-9-7-18-4-2-3-5-19(18)22/h2-6,8,10-11,22H,7,9,12-15H2,1H3/b11-10+
InChIKeyVURNQOROWVDYSV-ZHACJKMWSA-N
MW428.56 g/mol
LogP4.34
Rot. Bonds3

About 1-(2,3-dihydro-1H-inden-1-yl)-6-methyl-2-[(E)-3-oxo-3-thiomorpholin-4-ylprop-1-enyl]pyrrolo[2,3-b]pyridine-3-carbonitrile

1-(2,3-dihydro-1H-inden-1-yl)-6-methyl-2-[(E)-3-oxo-3-thiomorpholin-4-ylprop-1-enyl]pyrrolo[2,3-b]pyridine-3-carbonitrile (PubChem CID 69055914) has the molecular formula C25H24N4OS and a molecular weight of 428.56 g/mol. Its IUPAC name is 1-(2,3-dihydro-1H-inden-1-yl)-6-methyl-2-[(E)-3-oxo-3-thiomorpholin-4-ylprop-1-enyl]pyrrolo[2,3-b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name1-(2,3-dihydro-1H-inden-1-yl)-6-methyl-2-[(E)-3-oxo-3-thiomorpholin-4-ylprop-1-enyl]pyrrolo[2,3-b]pyridine-3-carbonitrile
PubChem CID69055914
Molecular FormulaC25H24N4OS
Molecular Weight428.56 g/mol
Exact Mass428.17
IUPAC Name1-(2,3-dihydro-1H-inden-1-yl)-6-methyl-2-[(E)-3-oxo-3-thiomorpholin-4-ylprop-1-enyl]pyrrolo[2,3-b]pyridine-3-carbonitrile
SMILESCc1ccc2c(C#N)c(/C=C/C(=O)N3CCSCC3)n(C3CCc4ccccc43)c2n1
InChIInChI=1S/C25H24N4OS/c1-17-6-8-20-21(16-26)23(10-11-24(30)28-12-14-31-15-13-28)29(25(20)27-17)22-9-7-18-4-2-3-5-19(18)22/h2-6,8,10-11,22H,7,9,12-15H2,1H3/b11-10+
InChIKeyVURNQOROWVDYSV-ZHACJKMWSA-N
XLogP4.34
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 54.34
H-Bond Donors ≤ 50
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 1-(2,3-dihydro-1H-inden-1-yl)-6-methyl-2-[(E)-3-oxo-3-thiomorpholin-4-ylprop-1-enyl]pyrrolo[2,3-b]pyridine-3-carbonitrile?
The IUPAC name of 1-(2,3-dihydro-1H-inden-1-yl)-6-methyl-2-[(E)-3-oxo-3-thiomorpholin-4-ylprop-1-enyl]pyrrolo[2,3-b]pyridine-3-carbonitrile (CID 69055914) is 1-(2,3-dihydro-1H-inden-1-yl)-6-methyl-2-[(E)-3-oxo-3-thiomorpholin-4-ylprop-1-enyl]pyrrolo[2,3-b]pyridine-3-carbonitrile.
What is the SMILES notation for 1-(2,3-dihydro-1H-inden-1-yl)-6-methyl-2-[(E)-3-oxo-3-thiomorpholin-4-ylprop-1-enyl]pyrrolo[2,3-b]pyridine-3-carbonitrile?
The canonical SMILES for 1-(2,3-dihydro-1H-inden-1-yl)-6-methyl-2-[(E)-3-oxo-3-thiomorpholin-4-ylprop-1-enyl]pyrrolo[2,3-b]pyridine-3-carbonitrile is Cc1ccc2c(C#N)c(/C=C/C(=O)N3CCSCC3)n(C3CCc4ccccc43)c2n1.
What is the InChIKey of 1-(2,3-dihydro-1H-inden-1-yl)-6-methyl-2-[(E)-3-oxo-3-thiomorpholin-4-ylprop-1-enyl]pyrrolo[2,3-b]pyridine-3-carbonitrile?
The InChIKey is VURNQOROWVDYSV-ZHACJKMWSA-N. The full InChI is InChI=1S/C25H24N4OS/c1-17-6-8-20-21(16-26)23(10-11-24(30)28-12-14-31-15-13-28)29(25(20)27-17)22-9-7-18-4-2-3-5-19(18)22/h2-6,8,10-11,22H,7,9,12-15H2,1H3/b11-10+.
What are the key properties of 1-(2,3-dihydro-1H-inden-1-yl)-6-methyl-2-[(E)-3-oxo-3-thiomorpholin-4-ylprop-1-enyl]pyrrolo[2,3-b]pyridine-3-carbonitrile?
1-(2,3-dihydro-1H-inden-1-yl)-6-methyl-2-[(E)-3-oxo-3-thiomorpholin-4-ylprop-1-enyl]pyrrolo[2,3-b]pyridine-3-carbonitrile has a molecular weight of 428.56 g/mol, XLogP of 4.34, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1H-inden-1-yl)-6-methyl-2-[(E)-3-oxo-3-thiomorpholin-4-ylprop-1-enyl]pyrrolo[2,3-b]pyridine-3-carbonitrile is sourced from PubChem (CID 69055914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).