3-(1,3-dithiolan-2-yl)-5-methoxy-2-(4-methoxyphenyl)indazole

C18H18N2O2S2 — CID 153368089

IUPAC3-(1,3-dithiolan-2-yl)-5-methoxy-2-(4-methoxyphenyl)indazole
SMILESCOc1ccc(-n2nc3ccc(OC)cc3c2C2SCCS2)cc1
InChIInChI=1S/C18H18N2O2S2/c1-21-13-5-3-12(4-6-13)20-17(18-23-9-10-24-18)15-11-14(22-2)7-8-16(15)19-20/h3-8,11,18H,9-10H2,1-2H3
InChIKeyXVWGUQNWZKSQLV-UHFFFAOYSA-N
MW358.49 g/mol
LogP4.52
Rot. Bonds4

About 3-(1,3-dithiolan-2-yl)-5-methoxy-2-(4-methoxyphenyl)indazole

3-(1,3-dithiolan-2-yl)-5-methoxy-2-(4-methoxyphenyl)indazole (PubChem CID 153368089) has the molecular formula C18H18N2O2S2 and a molecular weight of 358.49 g/mol. Its IUPAC name is 3-(1,3-dithiolan-2-yl)-5-methoxy-2-(4-methoxyphenyl)indazole.

Molecular Properties

Compound Name3-(1,3-dithiolan-2-yl)-5-methoxy-2-(4-methoxyphenyl)indazole
PubChem CID153368089
Molecular FormulaC18H18N2O2S2
Molecular Weight358.49 g/mol
Exact Mass358.08
IUPAC Name3-(1,3-dithiolan-2-yl)-5-methoxy-2-(4-methoxyphenyl)indazole
SMILESCOc1ccc(-n2nc3ccc(OC)cc3c2C2SCCS2)cc1
InChIInChI=1S/C18H18N2O2S2/c1-21-13-5-3-12(4-6-13)20-17(18-23-9-10-24-18)15-11-14(22-2)7-8-16(15)19-20/h3-8,11,18H,9-10H2,1-2H3
InChIKeyXVWGUQNWZKSQLV-UHFFFAOYSA-N
XLogP4.52
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dithiolan-2-yl)-5-methoxy-2-(4-methoxyphenyl)indazole?
The IUPAC name of 3-(1,3-dithiolan-2-yl)-5-methoxy-2-(4-methoxyphenyl)indazole (CID 153368089) is 3-(1,3-dithiolan-2-yl)-5-methoxy-2-(4-methoxyphenyl)indazole.
What is the SMILES notation for 3-(1,3-dithiolan-2-yl)-5-methoxy-2-(4-methoxyphenyl)indazole?
The canonical SMILES for 3-(1,3-dithiolan-2-yl)-5-methoxy-2-(4-methoxyphenyl)indazole is COc1ccc(-n2nc3ccc(OC)cc3c2C2SCCS2)cc1.
What is the InChIKey of 3-(1,3-dithiolan-2-yl)-5-methoxy-2-(4-methoxyphenyl)indazole?
The InChIKey is XVWGUQNWZKSQLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2S2/c1-21-13-5-3-12(4-6-13)20-17(18-23-9-10-24-18)15-11-14(22-2)7-8-16(15)19-20/h3-8,11,18H,9-10H2,1-2H3.
What are the key properties of 3-(1,3-dithiolan-2-yl)-5-methoxy-2-(4-methoxyphenyl)indazole?
3-(1,3-dithiolan-2-yl)-5-methoxy-2-(4-methoxyphenyl)indazole has a molecular weight of 358.49 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dithiolan-2-yl)-5-methoxy-2-(4-methoxyphenyl)indazole is sourced from PubChem (CID 153368089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).