2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-5,7-dimethylquinoline-3-carbonitrile

C22H19N3OS — CID 1450236

IUPAC2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-5,7-dimethylquinoline-3-carbonitrile
SMILESCc1cc(C)c2cc(C#N)c(SCC(=O)N3CCc4ccccc43)nc2c1
InChIInChI=1S/C22H19N3OS/c1-14-9-15(2)18-11-17(12-23)22(24-19(18)10-14)27-13-21(26)25-8-7-16-5-3-4-6-20(16)25/h3-6,9-11H,7-8,13H2,1-2H3
InChIKeyVQUSLESEEWAOPD-UHFFFAOYSA-N
MW373.48 g/mol
LogP4.40
Rot. Bonds3

About 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-5,7-dimethylquinoline-3-carbonitrile

2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-5,7-dimethylquinoline-3-carbonitrile (PubChem CID 1450236) has the molecular formula C22H19N3OS and a molecular weight of 373.48 g/mol. Its IUPAC name is 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-5,7-dimethylquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-5,7-dimethylquinoline-3-carbonitrile
PubChem CID1450236
Molecular FormulaC22H19N3OS
Molecular Weight373.48 g/mol
Exact Mass373.12
IUPAC Name2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-5,7-dimethylquinoline-3-carbonitrile
SMILESCc1cc(C)c2cc(C#N)c(SCC(=O)N3CCc4ccccc43)nc2c1
InChIInChI=1S/C22H19N3OS/c1-14-9-15(2)18-11-17(12-23)22(24-19(18)10-14)27-13-21(26)25-8-7-16-5-3-4-6-20(16)25/h3-6,9-11H,7-8,13H2,1-2H3
InChIKeyVQUSLESEEWAOPD-UHFFFAOYSA-N
XLogP4.40
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile
CID 2672568
5-acetyl-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-6-methylpyridine-3-carbonitrile
CID 18171801
2-(3-cyano-5,7-dimethylquinolin-2-yl)sulfanyl-N-(2-morpholin-4-ylphenyl)acetamide
CID 1450315
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(3,6-dimethylquinolin-2-yl)sulfanylethanone
CID 1143736
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(5,7-dimethyl-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-15-yl)sulfanyl]ethanone
CID 1431091
6-tert-butyl-2-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 23917336
1-(2,3-dihydroindol-1-yl)-2-(2-phenylquinazolin-4-yl)sulfanylethanone
CID 3181608
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(3,5,8-trimethylquinolin-2-yl)sulfanylethanone
CID 1169557
2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanyl-6,7-dimethoxyquinoline-3-carbonitrile
CID 1450784
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(3,5-dimethylphenyl)quinazolin-4-one
CID 3945450
1-(2,3-dihydroindol-1-yl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone
CID 712214
2-(3-aminopyrazin-2-yl)sulfanyl-1-(2,3-dihydroindol-1-yl)ethanone
CID 106678772

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-5,7-dimethylquinoline-3-carbonitrile?
The IUPAC name of 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-5,7-dimethylquinoline-3-carbonitrile (CID 1450236) is 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-5,7-dimethylquinoline-3-carbonitrile.
What is the SMILES notation for 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-5,7-dimethylquinoline-3-carbonitrile?
The canonical SMILES for 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-5,7-dimethylquinoline-3-carbonitrile is Cc1cc(C)c2cc(C#N)c(SCC(=O)N3CCc4ccccc43)nc2c1.
What is the InChIKey of 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-5,7-dimethylquinoline-3-carbonitrile?
The InChIKey is VQUSLESEEWAOPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3OS/c1-14-9-15(2)18-11-17(12-23)22(24-19(18)10-14)27-13-21(26)25-8-7-16-5-3-4-6-20(16)25/h3-6,9-11H,7-8,13H2,1-2H3.
What are the key properties of 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-5,7-dimethylquinoline-3-carbonitrile?
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-5,7-dimethylquinoline-3-carbonitrile has a molecular weight of 373.48 g/mol, XLogP of 4.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-5,7-dimethylquinoline-3-carbonitrile is sourced from PubChem (CID 1450236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).