3-[2-[6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione

C19H15Cl2N5O3S — CID 170427068

IUPAC3-[2-[6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione
SMILESO=C(CN1C(=O)CSC1=O)N1CCn2c(c(-c3cn[nH]c3)c3ccc(Cl)c(Cl)c32)C1
InChIInChI=1S/C19H15Cl2N5O3S/c20-12-2-1-11-16(10-5-22-23-6-10)13-7-24(3-4-25(13)18(11)17(12)21)14(27)8-26-15(28)9-30-19(26)29/h1-2,5-6H,3-4,7-9H2,(H,22,23)
InChIKeyUALSXOVVGKQQRT-UHFFFAOYSA-N
MW464.33 g/mol
LogP3.38
Rot. Bonds3

About 3-[2-[6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione

3-[2-[6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione (PubChem CID 170427068) has the molecular formula C19H15Cl2N5O3S and a molecular weight of 464.33 g/mol. Its IUPAC name is 3-[2-[6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name3-[2-[6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione
PubChem CID170427068
Molecular FormulaC19H15Cl2N5O3S
Molecular Weight464.33 g/mol
Exact Mass463.03
IUPAC Name3-[2-[6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione
SMILESO=C(CN1C(=O)CSC1=O)N1CCn2c(c(-c3cn[nH]c3)c3ccc(Cl)c(Cl)c32)C1
InChIInChI=1S/C19H15Cl2N5O3S/c20-12-2-1-11-16(10-5-22-23-6-10)13-7-24(3-4-25(13)18(11)17(12)21)14(27)8-26-15(28)9-30-19(26)29/h1-2,5-6H,3-4,7-9H2,(H,22,23)
InChIKeyUALSXOVVGKQQRT-UHFFFAOYSA-N
XLogP3.38
TPSA91.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.33
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[2-[6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione with MolForge

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Related Compounds

US20230391786, Example 274
CID 170426644
US20230391786, Example 256
CID 170426856
US20230391786, Example 275
CID 170427041
US20230391786, Example 263
CID 170427235
N-[2-[6,7-dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-oxoethyl]-2-piperazin-1-ylacetamide
CID 166626547
2-Amino-1-[6,7-dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]ethanone
CID 166627122
2-amino-N-[2-[6,7-dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-oxoethyl]acetamide
CID 166627819
1-[6,7-Dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-(methylamino)ethanone
CID 166631177
US20230391786, Example 20
CID 170426488
US20230391786, Example 180
CID 170426516
US20230391786, Example 154
CID 170426540
US20230391786, Example 119
CID 170426620

Frequently Asked Questions

What is the IUPAC name of 3-[2-[6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 3-[2-[6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione (CID 170427068) is 3-[2-[6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 3-[2-[6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 3-[2-[6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione is O=C(CN1C(=O)CSC1=O)N1CCn2c(c(-c3cn[nH]c3)c3ccc(Cl)c(Cl)c32)C1.
What is the InChIKey of 3-[2-[6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is UALSXOVVGKQQRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl2N5O3S/c20-12-2-1-11-16(10-5-22-23-6-10)13-7-24(3-4-25(13)18(11)17(12)21)14(27)8-26-15(28)9-30-19(26)29/h1-2,5-6H,3-4,7-9H2,(H,22,23).
What are the key properties of 3-[2-[6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione?
3-[2-[6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 464.33 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 170427068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).