4-[(4-methyl-1H-indol-5-yl)amino]-5-[2-[4-[(3-morpholin-4-ylpropylamino)methyl]phenyl]ethenyl]pyridine-3-carbonitrile

C31H34N6O — CID 154363341

IUPAC4-[(4-methyl-1H-indol-5-yl)amino]-5-[2-[4-[(3-morpholin-4-ylpropylamino)methyl]phenyl]ethenyl]pyridine-3-carbonitrile
SMILESCc1c(Nc2c(C#N)cncc2C=Cc2ccc(CNCCCN3CCOCC3)cc2)ccc2[nH]ccc12
InChIInChI=1S/C31H34N6O/c1-23-28-11-13-35-30(28)10-9-29(23)36-31-26(21-34-22-27(31)19-32)8-7-24-3-5-25(6-4-24)20-33-12-2-14-37-15-17-38-18-16-37/h3-11,13,21-22,33,35H,2,12,14-18,20H2,1H3,(H,34,36)
InChIKeyACTLAWQOGTZVBY-UHFFFAOYSA-N
MW506.65 g/mol
LogP5.47
Rot. Bonds10

About 4-[(4-methyl-1H-indol-5-yl)amino]-5-[2-[4-[(3-morpholin-4-ylpropylamino)methyl]phenyl]ethenyl]pyridine-3-carbonitrile

4-[(4-methyl-1H-indol-5-yl)amino]-5-[2-[4-[(3-morpholin-4-ylpropylamino)methyl]phenyl]ethenyl]pyridine-3-carbonitrile (PubChem CID 154363341) has the molecular formula C31H34N6O and a molecular weight of 506.65 g/mol. Its IUPAC name is 4-[(4-methyl-1H-indol-5-yl)amino]-5-[2-[4-[(3-morpholin-4-ylpropylamino)methyl]phenyl]ethenyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-[(4-methyl-1H-indol-5-yl)amino]-5-[2-[4-[(3-morpholin-4-ylpropylamino)methyl]phenyl]ethenyl]pyridine-3-carbonitrile
PubChem CID154363341
Molecular FormulaC31H34N6O
Molecular Weight506.65 g/mol
Exact Mass506.28
IUPAC Name4-[(4-methyl-1H-indol-5-yl)amino]-5-[2-[4-[(3-morpholin-4-ylpropylamino)methyl]phenyl]ethenyl]pyridine-3-carbonitrile
SMILESCc1c(Nc2c(C#N)cncc2C=Cc2ccc(CNCCCN3CCOCC3)cc2)ccc2[nH]ccc12
InChIInChI=1S/C31H34N6O/c1-23-28-11-13-35-30(28)10-9-29(23)36-31-26(21-34-22-27(31)19-32)8-7-24-3-5-25(6-4-24)20-33-12-2-14-37-15-17-38-18-16-37/h3-11,13,21-22,33,35H,2,12,14-18,20H2,1H3,(H,34,36)
InChIKeyACTLAWQOGTZVBY-UHFFFAOYSA-N
XLogP5.47
TPSA89.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.65
LogP ≤ 55.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methyl-1H-indol-5-yl)amino]-5-[2-[4-[(3-morpholin-4-ylpropylamino)methyl]phenyl]ethenyl]pyridine-3-carbonitrile?
The IUPAC name of 4-[(4-methyl-1H-indol-5-yl)amino]-5-[2-[4-[(3-morpholin-4-ylpropylamino)methyl]phenyl]ethenyl]pyridine-3-carbonitrile (CID 154363341) is 4-[(4-methyl-1H-indol-5-yl)amino]-5-[2-[4-[(3-morpholin-4-ylpropylamino)methyl]phenyl]ethenyl]pyridine-3-carbonitrile.
What is the SMILES notation for 4-[(4-methyl-1H-indol-5-yl)amino]-5-[2-[4-[(3-morpholin-4-ylpropylamino)methyl]phenyl]ethenyl]pyridine-3-carbonitrile?
The canonical SMILES for 4-[(4-methyl-1H-indol-5-yl)amino]-5-[2-[4-[(3-morpholin-4-ylpropylamino)methyl]phenyl]ethenyl]pyridine-3-carbonitrile is Cc1c(Nc2c(C#N)cncc2C=Cc2ccc(CNCCCN3CCOCC3)cc2)ccc2[nH]ccc12.
What is the InChIKey of 4-[(4-methyl-1H-indol-5-yl)amino]-5-[2-[4-[(3-morpholin-4-ylpropylamino)methyl]phenyl]ethenyl]pyridine-3-carbonitrile?
The InChIKey is ACTLAWQOGTZVBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N6O/c1-23-28-11-13-35-30(28)10-9-29(23)36-31-26(21-34-22-27(31)19-32)8-7-24-3-5-25(6-4-24)20-33-12-2-14-37-15-17-38-18-16-37/h3-11,13,21-22,33,35H,2,12,14-18,20H2,1H3,(H,34,36).
What are the key properties of 4-[(4-methyl-1H-indol-5-yl)amino]-5-[2-[4-[(3-morpholin-4-ylpropylamino)methyl]phenyl]ethenyl]pyridine-3-carbonitrile?
4-[(4-methyl-1H-indol-5-yl)amino]-5-[2-[4-[(3-morpholin-4-ylpropylamino)methyl]phenyl]ethenyl]pyridine-3-carbonitrile has a molecular weight of 506.65 g/mol, XLogP of 5.47, 10 rotatable bonds, 3 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]-5-[2-[4-[(3-morpholin-4-ylpropylamino)methyl]phenyl]ethenyl]pyridine-3-carbonitrile is sourced from PubChem (CID 154363341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).