6-tert-butyl-2-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile

C25H29N3OS — CID 23917336

IUPAC6-tert-butyl-2-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCC(C)(C)C1CCc2nc(SCCC(=O)N3CCc4ccccc43)c(C#N)cc2C1
InChIInChI=1S/C25H29N3OS/c1-25(2,3)20-8-9-21-18(15-20)14-19(16-26)24(27-21)30-13-11-23(29)28-12-10-17-6-4-5-7-22(17)28/h4-7,14,20H,8-13,15H2,1-3H3
InChIKeyZVSUWVCSSKEECB-UHFFFAOYSA-N
MW419.59 g/mol
LogP5.18
Rot. Bonds4

About 6-tert-butyl-2-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile

6-tert-butyl-2-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 23917336) has the molecular formula C25H29N3OS and a molecular weight of 419.59 g/mol. Its IUPAC name is 6-tert-butyl-2-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name6-tert-butyl-2-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID23917336
Molecular FormulaC25H29N3OS
Molecular Weight419.59 g/mol
Exact Mass419.20
IUPAC Name6-tert-butyl-2-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCC(C)(C)C1CCc2nc(SCCC(=O)N3CCc4ccccc43)c(C#N)cc2C1
InChIInChI=1S/C25H29N3OS/c1-25(2,3)20-8-9-21-18(15-20)14-19(16-26)24(27-21)30-13-11-23(29)28-12-10-17-6-4-5-7-22(17)28/h4-7,14,20H,8-13,15H2,1-3H3
InChIKeyZVSUWVCSSKEECB-UHFFFAOYSA-N
XLogP5.18
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.59
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-tert-butyl-2-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile with MolForge

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Related Compounds

6-tert-butyl-2-(3-oxo-3-phenothiazin-10-ylpropyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 23804309
2-[(6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(6-chloro-2-pyridinyl)acetamide
CID 3327311
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-5,7-dimethylquinoline-3-carbonitrile
CID 1450236
ethyl 2-[2-[3-[(6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanoylamino]-1,3-thiazol-4-yl]acetate
CID 23889359
N'-[2-[[(6R)-6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]acetyl]-3-nitrobenzohydrazide
CID 28963297
2-[[(6S)-6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 125117671
2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile
CID 23971420
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile
CID 2672568
2-[[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 127706635
5-acetyl-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-6-methylpyridine-3-carbonitrile
CID 18171801
2-[[3-cyano-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 23861164
2-[[(6S)-3-cyano-6-methyl-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N,N-diphenylacetamide
CID 1230644

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 6-tert-butyl-2-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 23917336) is 6-tert-butyl-2-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 6-tert-butyl-2-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 6-tert-butyl-2-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile is CC(C)(C)C1CCc2nc(SCCC(=O)N3CCc4ccccc43)c(C#N)cc2C1.
What is the InChIKey of 6-tert-butyl-2-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is ZVSUWVCSSKEECB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3OS/c1-25(2,3)20-8-9-21-18(15-20)14-19(16-26)24(27-21)30-13-11-23(29)28-12-10-17-6-4-5-7-22(17)28/h4-7,14,20H,8-13,15H2,1-3H3.
What are the key properties of 6-tert-butyl-2-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
6-tert-butyl-2-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 419.59 g/mol, XLogP of 5.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 23917336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).