[(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 1H-indazole-3-carboxylate

C19H17Cl2N3O3 — CID 2664597

IUPAC[(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 1H-indazole-3-carboxylate
SMILESC[C@H](OC(=O)c1n[nH]c2ccccc12)C(=O)N[C@@H](C)c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H17Cl2N3O3/c1-10(13-8-7-12(20)9-15(13)21)22-18(25)11(2)27-19(26)17-14-5-3-4-6-16(14)23-24-17/h3-11H,1-2H3,(H,22,25)(H,23,24)/t10-,11-/m0/s1
InChIKeyCJKDHLSLZFEKNG-QWRGUYRKSA-N
MW406.27 g/mol
LogP4.29
Rot. Bonds5

About [(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 1H-indazole-3-carboxylate

[(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 1H-indazole-3-carboxylate (PubChem CID 2664597) has the molecular formula C19H17Cl2N3O3 and a molecular weight of 406.27 g/mol. Its IUPAC name is [(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 1H-indazole-3-carboxylate.

Molecular Properties

Compound Name[(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 1H-indazole-3-carboxylate
PubChem CID2664597
Molecular FormulaC19H17Cl2N3O3
Molecular Weight406.27 g/mol
Exact Mass405.06
IUPAC Name[(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 1H-indazole-3-carboxylate
SMILESC[C@H](OC(=O)c1n[nH]c2ccccc12)C(=O)N[C@@H](C)c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H17Cl2N3O3/c1-10(13-8-7-12(20)9-15(13)21)22-18(25)11(2)27-19(26)17-14-5-3-4-6-16(14)23-24-17/h3-11H,1-2H3,(H,22,25)(H,23,24)/t10-,11-/m0/s1
InChIKeyCJKDHLSLZFEKNG-QWRGUYRKSA-N
XLogP4.29
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.27
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate
CID 2630737
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate
CID 2651718
[(2R)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] naphthalene-1-carboxylate
CID 7785320
[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
[(2R)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] thiophene-2-carboxylate
CID 7760066
[(2S)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] quinoline-2-carboxylate
CID 7812991
[(2R)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 7783935
[(2R)-1-anilino-1-oxopropan-2-yl] 1H-indazole-3-carboxylate
CID 2630767
[(2R)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 3,5-dimethylbenzoate
CID 7749541
[(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] pyrazine-2-carboxylate
CID 7702660
[(2R)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate
CID 7554458

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 1H-indazole-3-carboxylate?
The IUPAC name of [(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 1H-indazole-3-carboxylate (CID 2664597) is [(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 1H-indazole-3-carboxylate.
What is the SMILES notation for [(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 1H-indazole-3-carboxylate?
The canonical SMILES for [(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 1H-indazole-3-carboxylate is C[C@H](OC(=O)c1n[nH]c2ccccc12)C(=O)N[C@@H](C)c1ccc(Cl)cc1Cl.
What is the InChIKey of [(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 1H-indazole-3-carboxylate?
The InChIKey is CJKDHLSLZFEKNG-QWRGUYRKSA-N. The full InChI is InChI=1S/C19H17Cl2N3O3/c1-10(13-8-7-12(20)9-15(13)21)22-18(25)11(2)27-19(26)17-14-5-3-4-6-16(14)23-24-17/h3-11H,1-2H3,(H,22,25)(H,23,24)/t10-,11-/m0/s1.
What are the key properties of [(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 1H-indazole-3-carboxylate?
[(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 1H-indazole-3-carboxylate has a molecular weight of 406.27 g/mol, XLogP of 4.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 1H-indazole-3-carboxylate is sourced from PubChem (CID 2664597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).