3-methoxy-4-[4-oxo-4-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butoxy]benzonitrile

C23H23N3O3 — CID 55719300

IUPAC3-methoxy-4-[4-oxo-4-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butoxy]benzonitrile
SMILESCOc1cc(C#N)ccc1OCCCC(=O)N1CCc2[nH]c3ccccc3c2C1
InChIInChI=1S/C23H23N3O3/c1-28-22-13-16(14-24)8-9-21(22)29-12-4-7-23(27)26-11-10-20-18(15-26)17-5-2-3-6-19(17)25-20/h2-3,5-6,8-9,13,25H,4,7,10-12,15H2,1H3
InChIKeyMOOMJDGMVPVYAH-UHFFFAOYSA-N
MW389.46 g/mol
LogP3.79
Rot. Bonds6

About 3-methoxy-4-[4-oxo-4-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butoxy]benzonitrile

3-methoxy-4-[4-oxo-4-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butoxy]benzonitrile (PubChem CID 55719300) has the molecular formula C23H23N3O3 and a molecular weight of 389.46 g/mol. Its IUPAC name is 3-methoxy-4-[4-oxo-4-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butoxy]benzonitrile.

Molecular Properties

Compound Name3-methoxy-4-[4-oxo-4-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butoxy]benzonitrile
PubChem CID55719300
Molecular FormulaC23H23N3O3
Molecular Weight389.46 g/mol
Exact Mass389.17
IUPAC Name3-methoxy-4-[4-oxo-4-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butoxy]benzonitrile
SMILESCOc1cc(C#N)ccc1OCCCC(=O)N1CCc2[nH]c3ccccc3c2C1
InChIInChI=1S/C23H23N3O3/c1-28-22-13-16(14-24)8-9-21(22)29-12-4-7-23(27)26-11-10-20-18(15-26)17-5-2-3-6-19(17)25-20/h2-3,5-6,8-9,13,25H,4,7,10-12,15H2,1H3
InChIKeyMOOMJDGMVPVYAH-UHFFFAOYSA-N
XLogP3.79
TPSA78.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)hexan-1-one
CID 36804449
4-[4-(4-benzoylpiperidin-1-yl)-4-oxobutoxy]-3-methoxybenzonitrile
CID 55713245
(3-methoxy-4-phenylmethoxyphenyl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 16601283
2-(2-methoxy-5-nitrophenoxy)-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 30311260
4-[4-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]-4-oxobutoxy]-3-methoxybenzonitrile
CID 55718497
N-hydroxy-8-oxo-8-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)octanamide
CID 155670972
N-hydroxy-6-oxo-6-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)hexanamide
CID 155670974
4-[4-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-4-oxobutoxy]-3-methoxybenzonitrile
CID 46471092
1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-phenylbutan-1-one
CID 42506667
N-(5-chloro-2,4-dimethoxyphenyl)-4-oxo-4-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butanamide
CID 29147256
4-(4-cyano-2-methoxyphenoxy)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)butanamide
CID 46469598
2-(3,4-dimethoxyphenyl)-1-(2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)ethanone
CID 84581794

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[4-oxo-4-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butoxy]benzonitrile?
The IUPAC name of 3-methoxy-4-[4-oxo-4-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butoxy]benzonitrile (CID 55719300) is 3-methoxy-4-[4-oxo-4-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butoxy]benzonitrile.
What is the SMILES notation for 3-methoxy-4-[4-oxo-4-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butoxy]benzonitrile?
The canonical SMILES for 3-methoxy-4-[4-oxo-4-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butoxy]benzonitrile is COc1cc(C#N)ccc1OCCCC(=O)N1CCc2[nH]c3ccccc3c2C1.
What is the InChIKey of 3-methoxy-4-[4-oxo-4-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butoxy]benzonitrile?
The InChIKey is MOOMJDGMVPVYAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3/c1-28-22-13-16(14-24)8-9-21(22)29-12-4-7-23(27)26-11-10-20-18(15-26)17-5-2-3-6-19(17)25-20/h2-3,5-6,8-9,13,25H,4,7,10-12,15H2,1H3.
What are the key properties of 3-methoxy-4-[4-oxo-4-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butoxy]benzonitrile?
3-methoxy-4-[4-oxo-4-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butoxy]benzonitrile has a molecular weight of 389.46 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[4-oxo-4-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butoxy]benzonitrile is sourced from PubChem (CID 55719300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).