3-[2-(1,3-benzodioxol-5-yl)ethenyl]-4-methoxy-N-(thiophen-2-ylmethyl)-1H-indazole-5-carboxamide

C23H19N3O4S — CID 72628243

IUPAC3-[2-(1,3-benzodioxol-5-yl)ethenyl]-4-methoxy-N-(thiophen-2-ylmethyl)-1H-indazole-5-carboxamide
SMILESCOc1c(C(=O)NCc2cccs2)ccc2[nH]nc(C=Cc3ccc4c(c3)OCO4)c12
InChIInChI=1S/C23H19N3O4S/c1-28-22-16(23(27)24-12-15-3-2-10-31-15)6-8-18-21(22)17(25-26-18)7-4-14-5-9-19-20(11-14)30-13-29-19/h2-11H,12-13H2,1H3,(H,24,27)(H,25,26)
InChIKeyOKYXILVANTUTQB-UHFFFAOYSA-N
MW433.49 g/mol
LogP4.46
Rot. Bonds6

About 3-[2-(1,3-benzodioxol-5-yl)ethenyl]-4-methoxy-N-(thiophen-2-ylmethyl)-1H-indazole-5-carboxamide

3-[2-(1,3-benzodioxol-5-yl)ethenyl]-4-methoxy-N-(thiophen-2-ylmethyl)-1H-indazole-5-carboxamide (PubChem CID 72628243) has the molecular formula C23H19N3O4S and a molecular weight of 433.49 g/mol. Its IUPAC name is 3-[2-(1,3-benzodioxol-5-yl)ethenyl]-4-methoxy-N-(thiophen-2-ylmethyl)-1H-indazole-5-carboxamide.

Molecular Properties

Compound Name3-[2-(1,3-benzodioxol-5-yl)ethenyl]-4-methoxy-N-(thiophen-2-ylmethyl)-1H-indazole-5-carboxamide
PubChem CID72628243
Molecular FormulaC23H19N3O4S
Molecular Weight433.49 g/mol
Exact Mass433.11
IUPAC Name3-[2-(1,3-benzodioxol-5-yl)ethenyl]-4-methoxy-N-(thiophen-2-ylmethyl)-1H-indazole-5-carboxamide
SMILESCOc1c(C(=O)NCc2cccs2)ccc2[nH]nc(C=Cc3ccc4c(c3)OCO4)c12
InChIInChI=1S/C23H19N3O4S/c1-28-22-16(23(27)24-12-15-3-2-10-31-15)6-8-18-21(22)17(25-26-18)7-4-14-5-9-19-20(11-14)30-13-29-19/h2-11H,12-13H2,1H3,(H,24,27)(H,25,26)
InChIKeyOKYXILVANTUTQB-UHFFFAOYSA-N
XLogP4.46
TPSA85.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,3-benzodioxol-5-yl)ethenyl]-4-methoxy-N-(thiophen-2-ylmethyl)-1H-indazole-5-carboxamide?
The IUPAC name of 3-[2-(1,3-benzodioxol-5-yl)ethenyl]-4-methoxy-N-(thiophen-2-ylmethyl)-1H-indazole-5-carboxamide (CID 72628243) is 3-[2-(1,3-benzodioxol-5-yl)ethenyl]-4-methoxy-N-(thiophen-2-ylmethyl)-1H-indazole-5-carboxamide.
What is the SMILES notation for 3-[2-(1,3-benzodioxol-5-yl)ethenyl]-4-methoxy-N-(thiophen-2-ylmethyl)-1H-indazole-5-carboxamide?
The canonical SMILES for 3-[2-(1,3-benzodioxol-5-yl)ethenyl]-4-methoxy-N-(thiophen-2-ylmethyl)-1H-indazole-5-carboxamide is COc1c(C(=O)NCc2cccs2)ccc2[nH]nc(C=Cc3ccc4c(c3)OCO4)c12.
What is the InChIKey of 3-[2-(1,3-benzodioxol-5-yl)ethenyl]-4-methoxy-N-(thiophen-2-ylmethyl)-1H-indazole-5-carboxamide?
The InChIKey is OKYXILVANTUTQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O4S/c1-28-22-16(23(27)24-12-15-3-2-10-31-15)6-8-18-21(22)17(25-26-18)7-4-14-5-9-19-20(11-14)30-13-29-19/h2-11H,12-13H2,1H3,(H,24,27)(H,25,26).
What are the key properties of 3-[2-(1,3-benzodioxol-5-yl)ethenyl]-4-methoxy-N-(thiophen-2-ylmethyl)-1H-indazole-5-carboxamide?
3-[2-(1,3-benzodioxol-5-yl)ethenyl]-4-methoxy-N-(thiophen-2-ylmethyl)-1H-indazole-5-carboxamide has a molecular weight of 433.49 g/mol, XLogP of 4.46, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,3-benzodioxol-5-yl)ethenyl]-4-methoxy-N-(thiophen-2-ylmethyl)-1H-indazole-5-carboxamide is sourced from PubChem (CID 72628243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).