3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-4-methoxy-N-(thiophen-2-ylmethyl)-1H-indazole-5-carboxamide

C24H21N3O4S — CID 72635842

IUPAC3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-4-methoxy-N-(thiophen-2-ylmethyl)-1H-indazole-5-carboxamide
SMILESCOc1c(C(=O)NCc2cccs2)ccc2[nH]nc(C=Cc3ccc4c(c3)OCCO4)c12
InChIInChI=1S/C24H21N3O4S/c1-29-23-17(24(28)25-14-16-3-2-12-32-16)6-8-19-22(23)18(26-27-19)7-4-15-5-9-20-21(13-15)31-11-10-30-20/h2-9,12-13H,10-11,14H2,1H3,(H,25,28)(H,26,27)
InChIKeyVQJUCBBTRSODJN-UHFFFAOYSA-N
MW447.52 g/mol
LogP4.50
Rot. Bonds6

About 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-4-methoxy-N-(thiophen-2-ylmethyl)-1H-indazole-5-carboxamide

3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-4-methoxy-N-(thiophen-2-ylmethyl)-1H-indazole-5-carboxamide (PubChem CID 72635842) has the molecular formula C24H21N3O4S and a molecular weight of 447.52 g/mol. Its IUPAC name is 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-4-methoxy-N-(thiophen-2-ylmethyl)-1H-indazole-5-carboxamide.

Molecular Properties

Compound Name3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-4-methoxy-N-(thiophen-2-ylmethyl)-1H-indazole-5-carboxamide
PubChem CID72635842
Molecular FormulaC24H21N3O4S
Molecular Weight447.52 g/mol
Exact Mass447.13
IUPAC Name3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-4-methoxy-N-(thiophen-2-ylmethyl)-1H-indazole-5-carboxamide
SMILESCOc1c(C(=O)NCc2cccs2)ccc2[nH]nc(C=Cc3ccc4c(c3)OCCO4)c12
InChIInChI=1S/C24H21N3O4S/c1-29-23-17(24(28)25-14-16-3-2-12-32-16)6-8-19-22(23)18(26-27-19)7-4-15-5-9-20-21(13-15)31-11-10-30-20/h2-9,12-13H,10-11,14H2,1H3,(H,25,28)(H,26,27)
InChIKeyVQJUCBBTRSODJN-UHFFFAOYSA-N
XLogP4.50
TPSA85.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-4-methoxy-N-(thiophen-2-ylmethyl)-1H-indazole-5-carboxamide?
The IUPAC name of 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-4-methoxy-N-(thiophen-2-ylmethyl)-1H-indazole-5-carboxamide (CID 72635842) is 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-4-methoxy-N-(thiophen-2-ylmethyl)-1H-indazole-5-carboxamide.
What is the SMILES notation for 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-4-methoxy-N-(thiophen-2-ylmethyl)-1H-indazole-5-carboxamide?
The canonical SMILES for 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-4-methoxy-N-(thiophen-2-ylmethyl)-1H-indazole-5-carboxamide is COc1c(C(=O)NCc2cccs2)ccc2[nH]nc(C=Cc3ccc4c(c3)OCCO4)c12.
What is the InChIKey of 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-4-methoxy-N-(thiophen-2-ylmethyl)-1H-indazole-5-carboxamide?
The InChIKey is VQJUCBBTRSODJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O4S/c1-29-23-17(24(28)25-14-16-3-2-12-32-16)6-8-19-22(23)18(26-27-19)7-4-15-5-9-20-21(13-15)31-11-10-30-20/h2-9,12-13H,10-11,14H2,1H3,(H,25,28)(H,26,27).
What are the key properties of 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-4-methoxy-N-(thiophen-2-ylmethyl)-1H-indazole-5-carboxamide?
3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-4-methoxy-N-(thiophen-2-ylmethyl)-1H-indazole-5-carboxamide has a molecular weight of 447.52 g/mol, XLogP of 4.50, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-4-methoxy-N-(thiophen-2-ylmethyl)-1H-indazole-5-carboxamide is sourced from PubChem (CID 72635842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).