[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 1H-indazole-3-carboxylate

C19H17N3O5 — CID 7956607

IUPAC[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 1H-indazole-3-carboxylate
SMILESC[C@H](NC(=O)COC(=O)c1n[nH]c2ccccc12)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H17N3O5/c1-11(12-6-7-15-16(8-12)27-10-26-15)20-17(23)9-25-19(24)18-13-4-2-3-5-14(13)21-22-18/h2-8,11H,9-10H2,1H3,(H,20,23)(H,21,22)/t11-/m0/s1
InChIKeyJQSHJUJHUBATKE-NSHDSACASA-N
MW367.36 g/mol
LogP2.33
Rot. Bonds5

About [2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 1H-indazole-3-carboxylate

[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 1H-indazole-3-carboxylate (PubChem CID 7956607) has the molecular formula C19H17N3O5 and a molecular weight of 367.36 g/mol. Its IUPAC name is [2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 1H-indazole-3-carboxylate.

Molecular Properties

Compound Name[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 1H-indazole-3-carboxylate
PubChem CID7956607
Molecular FormulaC19H17N3O5
Molecular Weight367.36 g/mol
Exact Mass367.12
IUPAC Name[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 1H-indazole-3-carboxylate
SMILESC[C@H](NC(=O)COC(=O)c1n[nH]c2ccccc12)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H17N3O5/c1-11(12-6-7-15-16(8-12)27-10-26-15)20-17(23)9-25-19(24)18-13-4-2-3-5-14(13)21-22-18/h2-8,11H,9-10H2,1H3,(H,20,23)(H,21,22)/t11-/m0/s1
InChIKeyJQSHJUJHUBATKE-NSHDSACASA-N
XLogP2.33
TPSA102.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-chlorobenzoate
CID 7775944
[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 1-methylindole-3-carboxylate
CID 8817273
[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-methylsulfonylbenzoate
CID 7725533
[2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-phenylbenzoate
CID 7554668
[2-[[(1R)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 1H-indazole-3-carboxylate
CID 9288295
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-methoxyacetamide
CID 35079410
[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 3,5-dichlorobenzoate
CID 16523264
[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 16529665
[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 16524537
[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 1-benzothiophene-2-carboxylate
CID 8508448
[2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 3,5-dimethoxybenzoate
CID 8529453
[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 3,4-diethoxybenzoate
CID 8708153

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 1H-indazole-3-carboxylate?
The IUPAC name of [2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 1H-indazole-3-carboxylate (CID 7956607) is [2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 1H-indazole-3-carboxylate.
What is the SMILES notation for [2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 1H-indazole-3-carboxylate?
The canonical SMILES for [2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 1H-indazole-3-carboxylate is C[C@H](NC(=O)COC(=O)c1n[nH]c2ccccc12)c1ccc2c(c1)OCO2.
What is the InChIKey of [2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 1H-indazole-3-carboxylate?
The InChIKey is JQSHJUJHUBATKE-NSHDSACASA-N. The full InChI is InChI=1S/C19H17N3O5/c1-11(12-6-7-15-16(8-12)27-10-26-15)20-17(23)9-25-19(24)18-13-4-2-3-5-14(13)21-22-18/h2-8,11H,9-10H2,1H3,(H,20,23)(H,21,22)/t11-/m0/s1.
What are the key properties of [2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 1H-indazole-3-carboxylate?
[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 1H-indazole-3-carboxylate has a molecular weight of 367.36 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 1H-indazole-3-carboxylate is sourced from PubChem (CID 7956607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).