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

C29H29N5O — CID 46881640

IUPAC5-[(E)-2-[3-[(4-hydroxypiperidin-1-yl)methyl]phenyl]ethenyl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile
SMILESCc1c(Nc2c(C#N)cncc2/C=C/c2cccc(CN3CCC(O)CC3)c2)ccc2[nH]ccc12
InChIInChI=1S/C29H29N5O/c1-20-26-9-12-32-28(26)8-7-27(20)33-29-23(17-31-18-24(29)16-30)6-5-21-3-2-4-22(15-21)19-34-13-10-25(35)11-14-34/h2-9,12,15,17-18,25,32,35H,10-11,13-14,19H2,1H3,(H,31,33)/b6-5+
InChIKeyUJBAYCIQPBHHBB-AATRIKPKSA-N
MW463.59 g/mol
LogP5.61
Rot. Bonds6

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

5-[(E)-2-[3-[(4-hydroxypiperidin-1-yl)methyl]phenyl]ethenyl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile (PubChem CID 46881640) has the molecular formula C29H29N5O and a molecular weight of 463.59 g/mol. Its IUPAC name is 5-[(E)-2-[3-[(4-hydroxypiperidin-1-yl)methyl]phenyl]ethenyl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[(E)-2-[3-[(4-hydroxypiperidin-1-yl)methyl]phenyl]ethenyl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile
PubChem CID46881640
Molecular FormulaC29H29N5O
Molecular Weight463.59 g/mol
Exact Mass463.24
IUPAC Name5-[(E)-2-[3-[(4-hydroxypiperidin-1-yl)methyl]phenyl]ethenyl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile
SMILESCc1c(Nc2c(C#N)cncc2/C=C/c2cccc(CN3CCC(O)CC3)c2)ccc2[nH]ccc12
InChIInChI=1S/C29H29N5O/c1-20-26-9-12-32-28(26)8-7-27(20)33-29-23(17-31-18-24(29)16-30)6-5-21-3-2-4-22(15-21)19-34-13-10-25(35)11-14-34/h2-9,12,15,17-18,25,32,35H,10-11,13-14,19H2,1H3,(H,31,33)/b6-5+
InChIKeyUJBAYCIQPBHHBB-AATRIKPKSA-N
XLogP5.61
TPSA87.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.59
LogP ≤ 55.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 44251775
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CID 44251778
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CID 44251905
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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-[3-[(4-hydroxypiperidin-1-yl)methyl]phenyl]ethenyl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile?
The IUPAC name of 5-[(E)-2-[3-[(4-hydroxypiperidin-1-yl)methyl]phenyl]ethenyl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile (CID 46881640) is 5-[(E)-2-[3-[(4-hydroxypiperidin-1-yl)methyl]phenyl]ethenyl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[(E)-2-[3-[(4-hydroxypiperidin-1-yl)methyl]phenyl]ethenyl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile?
The canonical SMILES for 5-[(E)-2-[3-[(4-hydroxypiperidin-1-yl)methyl]phenyl]ethenyl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile is Cc1c(Nc2c(C#N)cncc2/C=C/c2cccc(CN3CCC(O)CC3)c2)ccc2[nH]ccc12.
What is the InChIKey of 5-[(E)-2-[3-[(4-hydroxypiperidin-1-yl)methyl]phenyl]ethenyl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile?
The InChIKey is UJBAYCIQPBHHBB-AATRIKPKSA-N. The full InChI is InChI=1S/C29H29N5O/c1-20-26-9-12-32-28(26)8-7-27(20)33-29-23(17-31-18-24(29)16-30)6-5-21-3-2-4-22(15-21)19-34-13-10-25(35)11-14-34/h2-9,12,15,17-18,25,32,35H,10-11,13-14,19H2,1H3,(H,31,33)/b6-5+.
What are the key properties of 5-[(E)-2-[3-[(4-hydroxypiperidin-1-yl)methyl]phenyl]ethenyl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile?
5-[(E)-2-[3-[(4-hydroxypiperidin-1-yl)methyl]phenyl]ethenyl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile has a molecular weight of 463.59 g/mol, XLogP of 5.61, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-[3-[(4-hydroxypiperidin-1-yl)methyl]phenyl]ethenyl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile is sourced from PubChem (CID 46881640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).