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

C21H23N3O4 — CID 3995585

IUPAC[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 1H-indazole-3-carboxylate
SMILESCc1cc(C(=O)COC(=O)c2n[nH]c3ccccc23)c(C)n1CC1CCCO1
InChIInChI=1S/C21H23N3O4/c1-13-10-17(14(2)24(13)11-15-6-5-9-27-15)19(25)12-28-21(26)20-16-7-3-4-8-18(16)22-23-20/h3-4,7-8,10,15H,5-6,9,11-12H2,1-2H3,(H,22,23)
InChIKeyVNMVVAMUCHDYCT-UHFFFAOYSA-N
MW381.43 g/mol
LogP3.20
Rot. Bonds6

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

[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 1H-indazole-3-carboxylate (PubChem CID 3995585) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 1H-indazole-3-carboxylate.

Molecular Properties

Compound Name[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 1H-indazole-3-carboxylate
PubChem CID3995585
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Name[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 1H-indazole-3-carboxylate
SMILESCc1cc(C(=O)COC(=O)c2n[nH]c3ccccc23)c(C)n1CC1CCCO1
InChIInChI=1S/C21H23N3O4/c1-13-10-17(14(2)24(13)11-15-6-5-9-27-15)19(25)12-28-21(26)20-16-7-3-4-8-18(16)22-23-20/h3-4,7-8,10,15H,5-6,9,11-12H2,1-2H3,(H,22,23)
InChIKeyVNMVVAMUCHDYCT-UHFFFAOYSA-N
XLogP3.20
TPSA86.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 1H-indazole-3-carboxylate
CID 2084400
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1H-indazole-3-carboxylate
CID 2540894
[2-[1-(2-Methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 2553149
[2-[1-(1-Methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 2999212
[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1H-indazole-3-carboxylate
CID 5194406
methyl 3-(1-ethylindol-3-yl)-1H-pyrazole-5-carboxylate
CID 71489159
hCA XII-IN-2c
CID 145965551
methyl 3-(1-butylindol-3-yl)-1H-pyrazole-5-carboxylate
CID 145975721
[2-(1H-indol-3-yl)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 2422059
[2-[1-(2-Methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate
CID 2129003
[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 1H-indazole-3-carboxylate
CID 3370789
[2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 1H-indazole-3-carboxylate
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Frequently Asked Questions

What is the IUPAC name of [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 1H-indazole-3-carboxylate?
The IUPAC name of [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 1H-indazole-3-carboxylate (CID 3995585) is [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 1H-indazole-3-carboxylate.
What is the SMILES notation for [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 1H-indazole-3-carboxylate?
The canonical SMILES for [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 1H-indazole-3-carboxylate is Cc1cc(C(=O)COC(=O)c2n[nH]c3ccccc23)c(C)n1CC1CCCO1.
What is the InChIKey of [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 1H-indazole-3-carboxylate?
The InChIKey is VNMVVAMUCHDYCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-13-10-17(14(2)24(13)11-15-6-5-9-27-15)19(25)12-28-21(26)20-16-7-3-4-8-18(16)22-23-20/h3-4,7-8,10,15H,5-6,9,11-12H2,1-2H3,(H,22,23).
What are the key properties of [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 1H-indazole-3-carboxylate?
[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 1H-indazole-3-carboxylate has a molecular weight of 381.43 g/mol, XLogP of 3.20, 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-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 1H-indazole-3-carboxylate is sourced from PubChem (CID 3995585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).