[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate

C18H17N3O3 — CID 2636114

IUPAC[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate
SMILESCc1ccc(NC(=O)[C@H](C)OC(=O)c2n[nH]c3ccccc23)cc1
InChIInChI=1S/C18H17N3O3/c1-11-7-9-13(10-8-11)19-17(22)12(2)24-18(23)16-14-5-3-4-6-15(14)20-21-16/h3-10,12H,1-2H3,(H,19,22)(H,20,21)/t12-/m0/s1
InChIKeyQXLFRZCYGGQSEN-LBPRGKRZSA-N
MW323.35 g/mol
LogP3.06
Rot. Bonds4

About [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate

[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate (PubChem CID 2636114) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate
PubChem CID2636114
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC Name[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate
SMILESCc1ccc(NC(=O)[C@H](C)OC(=O)c2n[nH]c3ccccc23)cc1
InChIInChI=1S/C18H17N3O3/c1-11-7-9-13(10-8-11)19-17(22)12(2)24-18(23)16-14-5-3-4-6-15(14)20-21-16/h3-10,12H,1-2H3,(H,19,22)(H,20,21)/t12-/m0/s1
InChIKeyQXLFRZCYGGQSEN-LBPRGKRZSA-N
XLogP3.06
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-anilino-1-oxopropan-2-yl] 1H-indazole-3-carboxylate
CID 2630767
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate
CID 2651718
[(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 1H-indazole-3-carboxylate
CID 7956494
[(2S)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 1H-indazole-3-carboxylate
CID 25356137
[1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] 1H-indazole-3-carboxylate
CID 45356093
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate
CID 7372567
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate
CID 8024179
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate
CID 7372635
[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate
CID 2630737
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate
CID 2630770
(1-oxo-1-phenylpropan-2-yl) 1H-indazole-3-carboxylate
CID 16578204
[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 1H-indazole-3-carboxylate
CID 42885407

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate?
The IUPAC name of [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate (CID 2636114) is [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate.
What is the SMILES notation for [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate?
The canonical SMILES for [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate is Cc1ccc(NC(=O)[C@H](C)OC(=O)c2n[nH]c3ccccc23)cc1.
What is the InChIKey of [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate?
The InChIKey is QXLFRZCYGGQSEN-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H17N3O3/c1-11-7-9-13(10-8-11)19-17(22)12(2)24-18(23)16-14-5-3-4-6-15(14)20-21-16/h3-10,12H,1-2H3,(H,19,22)(H,20,21)/t12-/m0/s1.
What are the key properties of [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate?
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate has a molecular weight of 323.35 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate is sourced from PubChem (CID 2636114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).