2-[1-(1H-indol-6-yl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-methyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile

C23H20N4O2S — CID 19058486

IUPAC2-[1-(1H-indol-6-yl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-methyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCC1CCc2nc(SC3CC(=O)N(c4ccc5cc[nH]c5c4)C3=O)c(C#N)cc2C1
InChIInChI=1S/C23H20N4O2S/c1-13-2-5-18-15(8-13)9-16(12-24)22(26-18)30-20-11-21(28)27(23(20)29)17-4-3-14-6-7-25-19(14)10-17/h3-4,6-7,9-10,13,20,25H,2,5,8,11H2,1H3
InChIKeyXGBSPFDUZMQLRW-UHFFFAOYSA-N
MW416.51 g/mol
LogP3.98
Rot. Bonds3

About 2-[1-(1H-indol-6-yl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-methyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile

2-[1-(1H-indol-6-yl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-methyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 19058486) has the molecular formula C23H20N4O2S and a molecular weight of 416.51 g/mol. Its IUPAC name is 2-[1-(1H-indol-6-yl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-methyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-[1-(1H-indol-6-yl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-methyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID19058486
Molecular FormulaC23H20N4O2S
Molecular Weight416.51 g/mol
Exact Mass416.13
IUPAC Name2-[1-(1H-indol-6-yl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-methyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCC1CCc2nc(SC3CC(=O)N(c4ccc5cc[nH]c5c4)C3=O)c(C#N)cc2C1
InChIInChI=1S/C23H20N4O2S/c1-13-2-5-18-15(8-13)9-16(12-24)22(26-18)30-20-11-21(28)27(23(20)29)17-4-3-14-6-7-25-19(14)10-17/h3-4,6-7,9-10,13,20,25H,2,5,8,11H2,1H3
InChIKeyXGBSPFDUZMQLRW-UHFFFAOYSA-N
XLogP3.98
TPSA89.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1H-indol-6-yl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-methyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-[1-(1H-indol-6-yl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-methyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 19058486) is 2-[1-(1H-indol-6-yl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-methyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-[1-(1H-indol-6-yl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-methyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-[1-(1H-indol-6-yl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-methyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile is CC1CCc2nc(SC3CC(=O)N(c4ccc5cc[nH]c5c4)C3=O)c(C#N)cc2C1.
What is the InChIKey of 2-[1-(1H-indol-6-yl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-methyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is XGBSPFDUZMQLRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O2S/c1-13-2-5-18-15(8-13)9-16(12-24)22(26-18)30-20-11-21(28)27(23(20)29)17-4-3-14-6-7-25-19(14)10-17/h3-4,6-7,9-10,13,20,25H,2,5,8,11H2,1H3.
What are the key properties of 2-[1-(1H-indol-6-yl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-methyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-[1-(1H-indol-6-yl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-methyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 416.51 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1H-indol-6-yl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-methyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 19058486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).