[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 1H-indazole-3-carboxylate

C20H21N3O3 — CID 2479149

IUPAC[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 1H-indazole-3-carboxylate
SMILESCC[C@@H](C)c1ccc(NC(=O)COC(=O)c2n[nH]c3ccccc23)cc1
InChIInChI=1S/C20H21N3O3/c1-3-13(2)14-8-10-15(11-9-14)21-18(24)12-26-20(25)19-16-6-4-5-7-17(16)22-23-19/h4-11,13H,3,12H2,1-2H3,(H,21,24)(H,22,23)/t13-/m1/s1
InChIKeyHPMHDUFKMBWNJU-CYBMUJFWSA-N
MW351.41 g/mol
LogP3.87
Rot. Bonds6

About [2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 1H-indazole-3-carboxylate

[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 1H-indazole-3-carboxylate (PubChem CID 2479149) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is [2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 1H-indazole-3-carboxylate.

Molecular Properties

Compound Name[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 1H-indazole-3-carboxylate
PubChem CID2479149
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Name[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 1H-indazole-3-carboxylate
SMILESCC[C@@H](C)c1ccc(NC(=O)COC(=O)c2n[nH]c3ccccc23)cc1
InChIInChI=1S/C20H21N3O3/c1-3-13(2)14-8-10-15(11-9-14)21-18(24)12-26-20(25)19-16-6-4-5-7-17(16)22-23-19/h4-11,13H,3,12H2,1-2H3,(H,21,24)(H,22,23)/t13-/m1/s1
InChIKeyHPMHDUFKMBWNJU-CYBMUJFWSA-N
XLogP3.87
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[4-[(2R)-butan-2-yl]phenyl]-2-oxoethyl] 1H-indazole-3-carboxylate
CID 7956407
[2-(4-ethoxyanilino)-2-oxoethyl] 1H-indazole-3-carboxylate
CID 2346483
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 1H-indazole-3-carboxylate
CID 2534537
[2-oxo-2-(2-phenylpropylamino)ethyl] 1H-indazole-3-carboxylate
CID 16525548
[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 1H-indazole-3-carboxylate
CID 5100922
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] naphthalene-1-carboxylate
CID 7785327
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 1H-indazole-3-carboxylate
CID 7956451
[2-(carbamoylamino)-2-oxoethyl] 1H-indazole-3-carboxylate
CID 2626910
[2-(4-butan-2-ylanilino)-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 16543606
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-oxochromene-2-carboxylate
CID 2435637
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 1H-indazole-3-carboxylate
CID 2523541
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 1H-pyrrole-2-carboxylate
CID 8544060

Frequently Asked Questions

What is the IUPAC name of [2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 1H-indazole-3-carboxylate?
The IUPAC name of [2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 1H-indazole-3-carboxylate (CID 2479149) is [2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 1H-indazole-3-carboxylate.
What is the SMILES notation for [2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 1H-indazole-3-carboxylate?
The canonical SMILES for [2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 1H-indazole-3-carboxylate is CC[C@@H](C)c1ccc(NC(=O)COC(=O)c2n[nH]c3ccccc23)cc1.
What is the InChIKey of [2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 1H-indazole-3-carboxylate?
The InChIKey is HPMHDUFKMBWNJU-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-3-13(2)14-8-10-15(11-9-14)21-18(24)12-26-20(25)19-16-6-4-5-7-17(16)22-23-19/h4-11,13H,3,12H2,1-2H3,(H,21,24)(H,22,23)/t13-/m1/s1.
What are the key properties of [2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 1H-indazole-3-carboxylate?
[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 1H-indazole-3-carboxylate has a molecular weight of 351.41 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 1H-indazole-3-carboxylate is sourced from PubChem (CID 2479149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).