5-acetyl-2-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]sulfanyl-6-methylpyridine-3-carbonitrile

C20H19N3O2S — CID 18171736

IUPAC5-acetyl-2-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]sulfanyl-6-methylpyridine-3-carbonitrile
SMILESCC(=O)c1cc(C#N)c(SC(C)C(=O)N2CCc3ccccc32)nc1C
InChIInChI=1S/C20H19N3O2S/c1-12-17(13(2)24)10-16(11-21)19(22-12)26-14(3)20(25)23-9-8-15-6-4-5-7-18(15)23/h4-7,10,14H,8-9H2,1-3H3
InChIKeyGSKJBDMBOFQMLR-UHFFFAOYSA-N
MW365.46 g/mol
LogP3.53
Rot. Bonds4

About 5-acetyl-2-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]sulfanyl-6-methylpyridine-3-carbonitrile

5-acetyl-2-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]sulfanyl-6-methylpyridine-3-carbonitrile (PubChem CID 18171736) has the molecular formula C20H19N3O2S and a molecular weight of 365.46 g/mol. Its IUPAC name is 5-acetyl-2-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]sulfanyl-6-methylpyridine-3-carbonitrile.

Molecular Properties

Compound Name5-acetyl-2-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]sulfanyl-6-methylpyridine-3-carbonitrile
PubChem CID18171736
Molecular FormulaC20H19N3O2S
Molecular Weight365.46 g/mol
Exact Mass365.12
IUPAC Name5-acetyl-2-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]sulfanyl-6-methylpyridine-3-carbonitrile
SMILESCC(=O)c1cc(C#N)c(SC(C)C(=O)N2CCc3ccccc32)nc1C
InChIInChI=1S/C20H19N3O2S/c1-12-17(13(2)24)10-16(11-21)19(22-12)26-14(3)20(25)23-9-8-15-6-4-5-7-18(15)23/h4-7,10,14H,8-9H2,1-3H3
InChIKeyGSKJBDMBOFQMLR-UHFFFAOYSA-N
XLogP3.53
TPSA74.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-acetyl-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-6-methylpyridine-3-carbonitrile
CID 18171801
2-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]sulfanyl-6-(4-methoxyphenyl)-4-(4-methylphenyl)pyridine-3-carbonitrile
CID 23831316
2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 43028761
2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-[(2-methoxyphenyl)methyl]propanamide
CID 18091492
(2S)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 7415781
1-(2,3-dihydroindol-1-yl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propan-1-one
CID 4819310
(2S)-1-(2,3-dihydroindol-1-yl)-2-quinolin-2-ylsulfanylpropan-1-one
CID 7755063
2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-(4-tert-butylphenyl)propanamide
CID 18171734
2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-prop-2-enylpropanamide
CID 18091488
(2S)-2-(4-aminophenyl)sulfanyl-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 51524524
2-[1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-oxopropan-2-yl]sulfanyl-6-phenyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 23831310
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-5,7-dimethylquinoline-3-carbonitrile
CID 1450236

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]sulfanyl-6-methylpyridine-3-carbonitrile?
The IUPAC name of 5-acetyl-2-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]sulfanyl-6-methylpyridine-3-carbonitrile (CID 18171736) is 5-acetyl-2-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]sulfanyl-6-methylpyridine-3-carbonitrile.
What is the SMILES notation for 5-acetyl-2-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]sulfanyl-6-methylpyridine-3-carbonitrile?
The canonical SMILES for 5-acetyl-2-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]sulfanyl-6-methylpyridine-3-carbonitrile is CC(=O)c1cc(C#N)c(SC(C)C(=O)N2CCc3ccccc32)nc1C.
What is the InChIKey of 5-acetyl-2-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]sulfanyl-6-methylpyridine-3-carbonitrile?
The InChIKey is GSKJBDMBOFQMLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O2S/c1-12-17(13(2)24)10-16(11-21)19(22-12)26-14(3)20(25)23-9-8-15-6-4-5-7-18(15)23/h4-7,10,14H,8-9H2,1-3H3.
What are the key properties of 5-acetyl-2-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]sulfanyl-6-methylpyridine-3-carbonitrile?
5-acetyl-2-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]sulfanyl-6-methylpyridine-3-carbonitrile has a molecular weight of 365.46 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]sulfanyl-6-methylpyridine-3-carbonitrile is sourced from PubChem (CID 18171736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).