4-acetyl-2-[4-(5-methoxy-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]benzonitrile

C23H21N3O2 — CID 133456437

IUPAC4-acetyl-2-[4-(5-methoxy-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]benzonitrile
SMILESCOc1ccc2[nH]cc(C3=CCN(c4cc(C(C)=O)ccc4C#N)CC3)c2c1
InChIInChI=1S/C23H21N3O2/c1-15(27)17-3-4-18(13-24)23(11-17)26-9-7-16(8-10-26)21-14-25-22-6-5-19(28-2)12-20(21)22/h3-7,11-12,14,25H,8-10H2,1-2H3
InChIKeyWBTRMDRVQSMSJR-UHFFFAOYSA-N
MW371.44 g/mol
LogP4.54
Rot. Bonds4

About 4-acetyl-2-[4-(5-methoxy-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]benzonitrile

4-acetyl-2-[4-(5-methoxy-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]benzonitrile (PubChem CID 133456437) has the molecular formula C23H21N3O2 and a molecular weight of 371.44 g/mol. Its IUPAC name is 4-acetyl-2-[4-(5-methoxy-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-acetyl-2-[4-(5-methoxy-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]benzonitrile
PubChem CID133456437
Molecular FormulaC23H21N3O2
Molecular Weight371.44 g/mol
Exact Mass371.16
IUPAC Name4-acetyl-2-[4-(5-methoxy-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]benzonitrile
SMILESCOc1ccc2[nH]cc(C3=CCN(c4cc(C(C)=O)ccc4C#N)CC3)c2c1
InChIInChI=1S/C23H21N3O2/c1-15(27)17-3-4-18(13-24)23(11-17)26-9-7-16(8-10-26)21-14-25-22-6-5-19(28-2)12-20(21)22/h3-7,11-12,14,25H,8-10H2,1-2H3
InChIKeyWBTRMDRVQSMSJR-UHFFFAOYSA-N
XLogP4.54
TPSA69.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Related Compounds

cyclopropyl-[4-(5-methoxy-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 39545624
4-acetyl-2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)benzonitrile
CID 133456811
5-methoxy-3-[1-(2-methoxyethyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-indole
CID 71939904
1-[5-[4-(5-methoxy-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]pyrazin-2-yl]pyrrolidin-2-one
CID 167981430
(E)-3-cyclopropyl-1-[4-(5-methoxy-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]but-2-en-1-one
CID 94806835
1-[4-(5-methoxy-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-methylsulfonylpropan-1-one
CID 51122464
[4-(5-methoxy-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-(2-methylphenyl)methanone
CID 39545583
[4-(5-methoxy-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-(1-propan-2-ylpyrazol-3-yl)methanone
CID 99807657
[4-(5-methoxy-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-[(1R,2R)-2-nitrocyclopropyl]methanone
CID 94664708
[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[4-(5-methoxy-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 39544557
[(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[4-(5-methoxy-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 39544558
3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-phenoxy-1H-indole;oxalic acid
CID 44533059

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-2-[4-(5-methoxy-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]benzonitrile?
The IUPAC name of 4-acetyl-2-[4-(5-methoxy-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]benzonitrile (CID 133456437) is 4-acetyl-2-[4-(5-methoxy-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]benzonitrile.
What is the SMILES notation for 4-acetyl-2-[4-(5-methoxy-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]benzonitrile?
The canonical SMILES for 4-acetyl-2-[4-(5-methoxy-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]benzonitrile is COc1ccc2[nH]cc(C3=CCN(c4cc(C(C)=O)ccc4C#N)CC3)c2c1.
What is the InChIKey of 4-acetyl-2-[4-(5-methoxy-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]benzonitrile?
The InChIKey is WBTRMDRVQSMSJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O2/c1-15(27)17-3-4-18(13-24)23(11-17)26-9-7-16(8-10-26)21-14-25-22-6-5-19(28-2)12-20(21)22/h3-7,11-12,14,25H,8-10H2,1-2H3.
What are the key properties of 4-acetyl-2-[4-(5-methoxy-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]benzonitrile?
4-acetyl-2-[4-(5-methoxy-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]benzonitrile has a molecular weight of 371.44 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-2-[4-(5-methoxy-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]benzonitrile is sourced from PubChem (CID 133456437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).