2-[3-(1H-indol-3-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-[1,3]thiazolo[4,5-b]quinoxaline

C26H18N6S — CID 42599731

IUPAC2-[3-(1H-indol-3-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-[1,3]thiazolo[4,5-b]quinoxaline
SMILESc1ccc(C2=NN(c3nc4nc5ccccc5nc4s3)C(c3c[nH]c4ccccc34)C2)cc1
InChIInChI=1S/C26H18N6S/c1-2-8-16(9-3-1)22-14-23(18-15-27-19-11-5-4-10-17(18)19)32(31-22)26-30-24-25(33-26)29-21-13-7-6-12-20(21)28-24/h1-13,15,23,27H,14H2
InChIKeyVUXIXOIOKPJPNV-UHFFFAOYSA-N
MW446.54 g/mol
LogP6.08
Rot. Bonds3

About 2-[3-(1H-indol-3-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-[1,3]thiazolo[4,5-b]quinoxaline

2-[3-(1H-indol-3-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-[1,3]thiazolo[4,5-b]quinoxaline (PubChem CID 42599731) has the molecular formula C26H18N6S and a molecular weight of 446.54 g/mol. Its IUPAC name is 2-[3-(1H-indol-3-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-[1,3]thiazolo[4,5-b]quinoxaline.

Molecular Properties

Compound Name2-[3-(1H-indol-3-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-[1,3]thiazolo[4,5-b]quinoxaline
PubChem CID42599731
Molecular FormulaC26H18N6S
Molecular Weight446.54 g/mol
Exact Mass446.13
IUPAC Name2-[3-(1H-indol-3-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-[1,3]thiazolo[4,5-b]quinoxaline
SMILESc1ccc(C2=NN(c3nc4nc5ccccc5nc4s3)C(c3c[nH]c4ccccc34)C2)cc1
InChIInChI=1S/C26H18N6S/c1-2-8-16(9-3-1)22-14-23(18-15-27-19-11-5-4-10-17(18)19)32(31-22)26-30-24-25(33-26)29-21-13-7-6-12-20(21)28-24/h1-13,15,23,27H,14H2
InChIKeyVUXIXOIOKPJPNV-UHFFFAOYSA-N
XLogP6.08
TPSA70.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.54
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1H-indol-3-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-[1,3]thiazolo[4,5-b]quinoxaline?
The IUPAC name of 2-[3-(1H-indol-3-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-[1,3]thiazolo[4,5-b]quinoxaline (CID 42599731) is 2-[3-(1H-indol-3-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-[1,3]thiazolo[4,5-b]quinoxaline.
What is the SMILES notation for 2-[3-(1H-indol-3-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-[1,3]thiazolo[4,5-b]quinoxaline?
The canonical SMILES for 2-[3-(1H-indol-3-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-[1,3]thiazolo[4,5-b]quinoxaline is c1ccc(C2=NN(c3nc4nc5ccccc5nc4s3)C(c3c[nH]c4ccccc34)C2)cc1.
What is the InChIKey of 2-[3-(1H-indol-3-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-[1,3]thiazolo[4,5-b]quinoxaline?
The InChIKey is VUXIXOIOKPJPNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18N6S/c1-2-8-16(9-3-1)22-14-23(18-15-27-19-11-5-4-10-17(18)19)32(31-22)26-30-24-25(33-26)29-21-13-7-6-12-20(21)28-24/h1-13,15,23,27H,14H2.
What are the key properties of 2-[3-(1H-indol-3-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-[1,3]thiazolo[4,5-b]quinoxaline?
2-[3-(1H-indol-3-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-[1,3]thiazolo[4,5-b]quinoxaline has a molecular weight of 446.54 g/mol, XLogP of 6.08, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1H-indol-3-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-[1,3]thiazolo[4,5-b]quinoxaline is sourced from PubChem (CID 42599731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).