[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 1H-indazole-3-carboxylate

C18H16ClN3O3 — CID 42885407

IUPAC[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 1H-indazole-3-carboxylate
SMILESCC(OC(=O)c1n[nH]c2ccccc12)C(=O)NCc1ccccc1Cl
InChIInChI=1S/C18H16ClN3O3/c1-11(17(23)20-10-12-6-2-4-8-14(12)19)25-18(24)16-13-7-3-5-9-15(13)21-22-16/h2-9,11H,10H2,1H3,(H,20,23)(H,21,22)
InChIKeyKRQBNCFOINHFNT-UHFFFAOYSA-N
MW357.80 g/mol
LogP3.08
Rot. Bonds5

About [1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 1H-indazole-3-carboxylate

[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 1H-indazole-3-carboxylate (PubChem CID 42885407) has the molecular formula C18H16ClN3O3 and a molecular weight of 357.80 g/mol. Its IUPAC name is [1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 1H-indazole-3-carboxylate.

Molecular Properties

Compound Name[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 1H-indazole-3-carboxylate
PubChem CID42885407
Molecular FormulaC18H16ClN3O3
Molecular Weight357.80 g/mol
Exact Mass357.09
IUPAC Name[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 1H-indazole-3-carboxylate
SMILESCC(OC(=O)c1n[nH]c2ccccc12)C(=O)NCc1ccccc1Cl
InChIInChI=1S/C18H16ClN3O3/c1-11(17(23)20-10-12-6-2-4-8-14(12)19)25-18(24)16-13-7-3-5-9-15(13)21-22-16/h2-9,11H,10H2,1H3,(H,20,23)(H,21,22)
InChIKeyKRQBNCFOINHFNT-UHFFFAOYSA-N
XLogP3.08
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.80
LogP ≤ 53.08
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
[(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 1H-indazole-3-carboxylate
CID 7956505
[(2R)-1-anilino-1-oxopropan-2-yl] 1H-indazole-3-carboxylate
CID 2630767
[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate
CID 2630737
N-[(2-chlorophenyl)methyl]-1H-indazole-3-carboxamide;N-[(4-methylphenyl)methyl]-1H-indazole-3-carboxamide
CID 69079053
[(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 1H-indazole-3-carboxylate
CID 2664597
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate
CID 2630770
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate
CID 2636114
(1-oxo-1-phenylpropan-2-yl) 1H-indazole-3-carboxylate
CID 16578204
[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 3-(1H-indol-3-yl)propanoate
CID 55418939
[(2S)-1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 1H-indazole-3-carboxylate
CID 41082501
[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 4-iodobenzoate
CID 55417735

Frequently Asked Questions

What is the IUPAC name of [1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 1H-indazole-3-carboxylate?
The IUPAC name of [1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 1H-indazole-3-carboxylate (CID 42885407) is [1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 1H-indazole-3-carboxylate.
What is the SMILES notation for [1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 1H-indazole-3-carboxylate?
The canonical SMILES for [1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 1H-indazole-3-carboxylate is CC(OC(=O)c1n[nH]c2ccccc12)C(=O)NCc1ccccc1Cl.
What is the InChIKey of [1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 1H-indazole-3-carboxylate?
The InChIKey is KRQBNCFOINHFNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O3/c1-11(17(23)20-10-12-6-2-4-8-14(12)19)25-18(24)16-13-7-3-5-9-15(13)21-22-16/h2-9,11H,10H2,1H3,(H,20,23)(H,21,22).
What are the key properties of [1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 1H-indazole-3-carboxylate?
[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 1H-indazole-3-carboxylate has a molecular weight of 357.80 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 1H-indazole-3-carboxylate is sourced from PubChem (CID 42885407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).