[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate

C17H13Cl2N3O3 — CID 2630737

IUPAC[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate
SMILESC[C@H](OC(=O)c1n[nH]c2ccccc12)C(=O)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C17H13Cl2N3O3/c1-9(16(23)20-14-8-10(18)6-7-12(14)19)25-17(24)15-11-4-2-3-5-13(11)21-22-15/h2-9H,1H3,(H,20,23)(H,21,22)/t9-/m0/s1
InChIKeyMWYJDVTYHUMRRF-VIFPVBQESA-N
MW378.22 g/mol
LogP4.05
Rot. Bonds4

About [(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate

[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate (PubChem CID 2630737) has the molecular formula C17H13Cl2N3O3 and a molecular weight of 378.22 g/mol. Its IUPAC name is [(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate
PubChem CID2630737
Molecular FormulaC17H13Cl2N3O3
Molecular Weight378.22 g/mol
Exact Mass377.03
IUPAC Name[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate
SMILESC[C@H](OC(=O)c1n[nH]c2ccccc12)C(=O)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C17H13Cl2N3O3/c1-9(16(23)20-14-8-10(18)6-7-12(14)19)25-17(24)15-11-4-2-3-5-13(11)21-22-15/h2-9H,1H3,(H,20,23)(H,21,22)/t9-/m0/s1
InChIKeyMWYJDVTYHUMRRF-VIFPVBQESA-N
XLogP4.05
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.22
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate
CID 2651718
[(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 1H-indazole-3-carboxylate
CID 2664597
[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 1H-indole-3-carboxylate
CID 8606733
[(2R)-1-anilino-1-oxopropan-2-yl] 1H-indazole-3-carboxylate
CID 2630767
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate
CID 7372635
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate
CID 2636114
[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 1H-indazole-3-carboxylate
CID 42885407
[(2R)-1-(3-chlorophenyl)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate
CID 25350599
[1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] 1H-indazole-3-carboxylate
CID 45356093
[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate
CID 55417837
[(2R)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-methylquinoline-4-carboxylate
CID 7648331
[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate
CID 7956503

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate?
The IUPAC name of [(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate (CID 2630737) is [(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate.
What is the SMILES notation for [(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate?
The canonical SMILES for [(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate is C[C@H](OC(=O)c1n[nH]c2ccccc12)C(=O)Nc1cc(Cl)ccc1Cl.
What is the InChIKey of [(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate?
The InChIKey is MWYJDVTYHUMRRF-VIFPVBQESA-N. The full InChI is InChI=1S/C17H13Cl2N3O3/c1-9(16(23)20-14-8-10(18)6-7-12(14)19)25-17(24)15-11-4-2-3-5-13(11)21-22-15/h2-9H,1H3,(H,20,23)(H,21,22)/t9-/m0/s1.
What are the key properties of [(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate?
[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate has a molecular weight of 378.22 g/mol, XLogP of 4.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate is sourced from PubChem (CID 2630737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).