6-[1-(1H-indazol-3-ylamino)isoquinolin-3-yl]sulfanyl-1,2-dihydroindazol-3-one

C23H16N6OS — CID 58935845

IUPAC6-[1-(1H-indazol-3-ylamino)isoquinolin-3-yl]sulfanyl-1,2-dihydroindazol-3-one
SMILESO=c1[nH][nH]c2cc(Sc3cc4ccccc4c(Nc4n[nH]c5ccccc45)n3)ccc12
InChIInChI=1S/C23H16N6OS/c30-23-17-10-9-14(12-19(17)27-29-23)31-20-11-13-5-1-2-6-15(13)21(24-20)25-22-16-7-3-4-8-18(16)26-28-22/h1-12H,(H2,27,29,30)(H2,24,25,26,28)
InChIKeyYTFAHLBNLRZUCX-UHFFFAOYSA-N
MW424.49 g/mol
LogP5.18
Rot. Bonds4

About 6-[1-(1H-indazol-3-ylamino)isoquinolin-3-yl]sulfanyl-1,2-dihydroindazol-3-one

6-[1-(1H-indazol-3-ylamino)isoquinolin-3-yl]sulfanyl-1,2-dihydroindazol-3-one (PubChem CID 58935845) has the molecular formula C23H16N6OS and a molecular weight of 424.49 g/mol. Its IUPAC name is 6-[1-(1H-indazol-3-ylamino)isoquinolin-3-yl]sulfanyl-1,2-dihydroindazol-3-one.

Molecular Properties

Compound Name6-[1-(1H-indazol-3-ylamino)isoquinolin-3-yl]sulfanyl-1,2-dihydroindazol-3-one
PubChem CID58935845
Molecular FormulaC23H16N6OS
Molecular Weight424.49 g/mol
Exact Mass424.11
IUPAC Name6-[1-(1H-indazol-3-ylamino)isoquinolin-3-yl]sulfanyl-1,2-dihydroindazol-3-one
SMILESO=c1[nH][nH]c2cc(Sc3cc4ccccc4c(Nc4n[nH]c5ccccc45)n3)ccc12
InChIInChI=1S/C23H16N6OS/c30-23-17-10-9-14(12-19(17)27-29-23)31-20-11-13-5-1-2-6-15(13)21(24-20)25-22-16-7-3-4-8-18(16)26-28-22/h1-12H,(H2,27,29,30)(H2,24,25,26,28)
InChIKeyYTFAHLBNLRZUCX-UHFFFAOYSA-N
XLogP5.18
TPSA102.25 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.49
LogP ≤ 55.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[1-(1H-indazol-3-ylamino)isoquinolin-3-yl]sulfanyl-1,2-dihydroindazol-3-one?
The IUPAC name of 6-[1-(1H-indazol-3-ylamino)isoquinolin-3-yl]sulfanyl-1,2-dihydroindazol-3-one (CID 58935845) is 6-[1-(1H-indazol-3-ylamino)isoquinolin-3-yl]sulfanyl-1,2-dihydroindazol-3-one.
What is the SMILES notation for 6-[1-(1H-indazol-3-ylamino)isoquinolin-3-yl]sulfanyl-1,2-dihydroindazol-3-one?
The canonical SMILES for 6-[1-(1H-indazol-3-ylamino)isoquinolin-3-yl]sulfanyl-1,2-dihydroindazol-3-one is O=c1[nH][nH]c2cc(Sc3cc4ccccc4c(Nc4n[nH]c5ccccc45)n3)ccc12.
What is the InChIKey of 6-[1-(1H-indazol-3-ylamino)isoquinolin-3-yl]sulfanyl-1,2-dihydroindazol-3-one?
The InChIKey is YTFAHLBNLRZUCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N6OS/c30-23-17-10-9-14(12-19(17)27-29-23)31-20-11-13-5-1-2-6-15(13)21(24-20)25-22-16-7-3-4-8-18(16)26-28-22/h1-12H,(H2,27,29,30)(H2,24,25,26,28).
What are the key properties of 6-[1-(1H-indazol-3-ylamino)isoquinolin-3-yl]sulfanyl-1,2-dihydroindazol-3-one?
6-[1-(1H-indazol-3-ylamino)isoquinolin-3-yl]sulfanyl-1,2-dihydroindazol-3-one has a molecular weight of 424.49 g/mol, XLogP of 5.18, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(1H-indazol-3-ylamino)isoquinolin-3-yl]sulfanyl-1,2-dihydroindazol-3-one is sourced from PubChem (CID 58935845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).