[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 1H-indazole-3-carboxylate

C21H19N3O3S — CID 3370789

IUPAC[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 1H-indazole-3-carboxylate
SMILESCc1cc(C(=O)COC(=O)c2n[nH]c3ccccc23)c(C)n1Cc1cccs1
InChIInChI=1S/C21H19N3O3S/c1-13-10-17(14(2)24(13)11-15-6-5-9-28-15)19(25)12-27-21(26)20-16-7-3-4-8-18(16)22-23-20/h3-10H,11-12H2,1-2H3,(H,22,23)
InChIKeyBDANEVRSEQGGDY-UHFFFAOYSA-N
MW393.47 g/mol
LogP4.13
Rot. Bonds6

About [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 1H-indazole-3-carboxylate

[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 1H-indazole-3-carboxylate (PubChem CID 3370789) has the molecular formula C21H19N3O3S and a molecular weight of 393.47 g/mol. Its IUPAC name is [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 1H-indazole-3-carboxylate.

Molecular Properties

Compound Name[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 1H-indazole-3-carboxylate
PubChem CID3370789
Molecular FormulaC21H19N3O3S
Molecular Weight393.47 g/mol
Exact Mass393.11
IUPAC Name[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 1H-indazole-3-carboxylate
SMILESCc1cc(C(=O)COC(=O)c2n[nH]c3ccccc23)c(C)n1Cc1cccs1
InChIInChI=1S/C21H19N3O3S/c1-13-10-17(14(2)24(13)11-15-6-5-9-28-15)19(25)12-27-21(26)20-16-7-3-4-8-18(16)22-23-20/h3-10H,11-12H2,1-2H3,(H,22,23)
InChIKeyBDANEVRSEQGGDY-UHFFFAOYSA-N
XLogP4.13
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 1H-indazole-3-carboxylate?
The IUPAC name of [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 1H-indazole-3-carboxylate (CID 3370789) is [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 1H-indazole-3-carboxylate.
What is the SMILES notation for [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 1H-indazole-3-carboxylate?
The canonical SMILES for [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 1H-indazole-3-carboxylate is Cc1cc(C(=O)COC(=O)c2n[nH]c3ccccc23)c(C)n1Cc1cccs1.
What is the InChIKey of [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 1H-indazole-3-carboxylate?
The InChIKey is BDANEVRSEQGGDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3S/c1-13-10-17(14(2)24(13)11-15-6-5-9-28-15)19(25)12-27-21(26)20-16-7-3-4-8-18(16)22-23-20/h3-10H,11-12H2,1-2H3,(H,22,23).
What are the key properties of [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 1H-indazole-3-carboxylate?
[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 1H-indazole-3-carboxylate has a molecular weight of 393.47 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 1H-indazole-3-carboxylate is sourced from PubChem (CID 3370789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).