6-(4-methoxyphenyl)-2-[1-oxo-1-(1,2,3,4-tetrahydrocarbazol-9-yl)butan-2-yl]sulfanylpyridine-3-carbonitrile

C29H27N3O2S — CID 23831325

IUPAC6-(4-methoxyphenyl)-2-[1-oxo-1-(1,2,3,4-tetrahydrocarbazol-9-yl)butan-2-yl]sulfanylpyridine-3-carbonitrile
SMILESCCC(Sc1nc(-c2ccc(OC)cc2)ccc1C#N)C(=O)n1c2c(c3ccccc31)CCCC2
InChIInChI=1S/C29H27N3O2S/c1-3-27(29(33)32-25-10-6-4-8-22(25)23-9-5-7-11-26(23)32)35-28-20(18-30)14-17-24(31-28)19-12-15-21(34-2)16-13-19/h4,6,8,10,12-17,27H,3,5,7,9,11H2,1-2H3
InChIKeyQBZTUIMHCIQDRM-UHFFFAOYSA-N
MW481.62 g/mol
LogP6.67
Rot. Bonds6

About 6-(4-methoxyphenyl)-2-[1-oxo-1-(1,2,3,4-tetrahydrocarbazol-9-yl)butan-2-yl]sulfanylpyridine-3-carbonitrile

6-(4-methoxyphenyl)-2-[1-oxo-1-(1,2,3,4-tetrahydrocarbazol-9-yl)butan-2-yl]sulfanylpyridine-3-carbonitrile (PubChem CID 23831325) has the molecular formula C29H27N3O2S and a molecular weight of 481.62 g/mol. Its IUPAC name is 6-(4-methoxyphenyl)-2-[1-oxo-1-(1,2,3,4-tetrahydrocarbazol-9-yl)butan-2-yl]sulfanylpyridine-3-carbonitrile.

Molecular Properties

Compound Name6-(4-methoxyphenyl)-2-[1-oxo-1-(1,2,3,4-tetrahydrocarbazol-9-yl)butan-2-yl]sulfanylpyridine-3-carbonitrile
PubChem CID23831325
Molecular FormulaC29H27N3O2S
Molecular Weight481.62 g/mol
Exact Mass481.18
IUPAC Name6-(4-methoxyphenyl)-2-[1-oxo-1-(1,2,3,4-tetrahydrocarbazol-9-yl)butan-2-yl]sulfanylpyridine-3-carbonitrile
SMILESCCC(Sc1nc(-c2ccc(OC)cc2)ccc1C#N)C(=O)n1c2c(c3ccccc31)CCCC2
InChIInChI=1S/C29H27N3O2S/c1-3-27(29(33)32-25-10-6-4-8-22(25)23-9-5-7-11-26(23)32)35-28-20(18-30)14-17-24(31-28)19-12-15-21(34-2)16-13-19/h4,6,8,10,12-17,27H,3,5,7,9,11H2,1-2H3
InChIKeyQBZTUIMHCIQDRM-UHFFFAOYSA-N
XLogP6.67
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.62
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-(4-methylphenyl)-2-[3-oxo-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propyl]sulfanylpyridine-3-carbonitrile
CID 23833114
2-[1-oxo-1-(1,2,3,4-tetrahydrocarbazol-9-yl)butan-2-yl]sulfanyl-6-phenyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 23744254
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(1,2,3,4-tetrahydrocarbazol-9-yl)butan-1-one
CID 23831317
2-(1-carbazol-9-yl-1-oxobutan-2-yl)sulfanyl-6-propan-2-ylpyridine-3-carbonitrile
CID 23913750
2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanyl-6-(4-methoxyphenyl)pyridine-3-carbonitrile
CID 23744221
2-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]butanamide
CID 25037088
2-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-(2-methyl-5-nitrophenyl)butanamide
CID 23772316
2-methyl-1-(1,2,3,4-tetrahydrocarbazol-9-yl)propan-1-one
CID 100829916
2-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 1240644
4-(2,3-dimethoxyphenyl)-2-[3-oxo-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propyl]sulfanyl-6-phenylpyridine-3-carbonitrile
CID 23861524
2-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-propylacetamide
CID 71296353
3-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-naphthalen-1-ylpropanamide
CID 23917274

Frequently Asked Questions

What is the IUPAC name of 6-(4-methoxyphenyl)-2-[1-oxo-1-(1,2,3,4-tetrahydrocarbazol-9-yl)butan-2-yl]sulfanylpyridine-3-carbonitrile?
The IUPAC name of 6-(4-methoxyphenyl)-2-[1-oxo-1-(1,2,3,4-tetrahydrocarbazol-9-yl)butan-2-yl]sulfanylpyridine-3-carbonitrile (CID 23831325) is 6-(4-methoxyphenyl)-2-[1-oxo-1-(1,2,3,4-tetrahydrocarbazol-9-yl)butan-2-yl]sulfanylpyridine-3-carbonitrile.
What is the SMILES notation for 6-(4-methoxyphenyl)-2-[1-oxo-1-(1,2,3,4-tetrahydrocarbazol-9-yl)butan-2-yl]sulfanylpyridine-3-carbonitrile?
The canonical SMILES for 6-(4-methoxyphenyl)-2-[1-oxo-1-(1,2,3,4-tetrahydrocarbazol-9-yl)butan-2-yl]sulfanylpyridine-3-carbonitrile is CCC(Sc1nc(-c2ccc(OC)cc2)ccc1C#N)C(=O)n1c2c(c3ccccc31)CCCC2.
What is the InChIKey of 6-(4-methoxyphenyl)-2-[1-oxo-1-(1,2,3,4-tetrahydrocarbazol-9-yl)butan-2-yl]sulfanylpyridine-3-carbonitrile?
The InChIKey is QBZTUIMHCIQDRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O2S/c1-3-27(29(33)32-25-10-6-4-8-22(25)23-9-5-7-11-26(23)32)35-28-20(18-30)14-17-24(31-28)19-12-15-21(34-2)16-13-19/h4,6,8,10,12-17,27H,3,5,7,9,11H2,1-2H3.
What are the key properties of 6-(4-methoxyphenyl)-2-[1-oxo-1-(1,2,3,4-tetrahydrocarbazol-9-yl)butan-2-yl]sulfanylpyridine-3-carbonitrile?
6-(4-methoxyphenyl)-2-[1-oxo-1-(1,2,3,4-tetrahydrocarbazol-9-yl)butan-2-yl]sulfanylpyridine-3-carbonitrile has a molecular weight of 481.62 g/mol, XLogP of 6.67, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methoxyphenyl)-2-[1-oxo-1-(1,2,3,4-tetrahydrocarbazol-9-yl)butan-2-yl]sulfanylpyridine-3-carbonitrile is sourced from PubChem (CID 23831325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).