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

C17H14ClN3O3 — CID 2651718

IUPAC[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate
SMILESC[C@H](OC(=O)c1n[nH]c2ccccc12)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C17H14ClN3O3/c1-10(16(22)19-12-8-6-11(18)7-9-12)24-17(23)15-13-4-2-3-5-14(13)20-21-15/h2-10H,1H3,(H,19,22)(H,20,21)/t10-/m0/s1
InChIKeyQVYINHNSNMZXPO-JTQLQIEISA-N
MW343.77 g/mol
LogP3.40
Rot. Bonds4

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

[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate (PubChem CID 2651718) has the molecular formula C17H14ClN3O3 and a molecular weight of 343.77 g/mol. Its IUPAC name is [(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate
PubChem CID2651718
Molecular FormulaC17H14ClN3O3
Molecular Weight343.77 g/mol
Exact Mass343.07
IUPAC Name[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate
SMILESC[C@H](OC(=O)c1n[nH]c2ccccc12)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C17H14ClN3O3/c1-10(16(22)19-12-8-6-11(18)7-9-12)24-17(23)15-13-4-2-3-5-14(13)20-21-15/h2-10H,1H3,(H,19,22)(H,20,21)/t10-/m0/s1
InChIKeyQVYINHNSNMZXPO-JTQLQIEISA-N
XLogP3.40
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.77
LogP ≤ 53.40
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
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[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate
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[(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 1H-indazole-3-carboxylate
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[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate
CID 2630737
[(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
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[(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 1H-indazole-3-carboxylate
CID 2664597
[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 1H-indazole-3-carboxylate
CID 42885407
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate
CID 7372635
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate?
The IUPAC name of [(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate (CID 2651718) is [(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate.
What is the SMILES notation for [(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate?
The canonical SMILES for [(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate is C[C@H](OC(=O)c1n[nH]c2ccccc12)C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of [(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate?
The InChIKey is QVYINHNSNMZXPO-JTQLQIEISA-N. The full InChI is InChI=1S/C17H14ClN3O3/c1-10(16(22)19-12-8-6-11(18)7-9-12)24-17(23)15-13-4-2-3-5-14(13)20-21-15/h2-10H,1H3,(H,19,22)(H,20,21)/t10-/m0/s1.
What are the key properties of [(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate?
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate has a molecular weight of 343.77 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate is sourced from PubChem (CID 2651718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).