[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 1H-indazole-6-carboxylate

C20H18N4O3 — CID 55528324

IUPAC[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 1H-indazole-6-carboxylate
SMILESCC(OC(=O)c1ccc2cn[nH]c2c1)C(=O)N(CCC#N)c1ccccc1
InChIInChI=1S/C20H18N4O3/c1-14(19(25)24(11-5-10-21)17-6-3-2-4-7-17)27-20(26)15-8-9-16-13-22-23-18(16)12-15/h2-4,6-9,12-14H,5,11H2,1H3,(H,22,23)
InChIKeyVIUWWPYSSBZWTQ-UHFFFAOYSA-N
MW362.39 g/mol
LogP3.06
Rot. Bonds6

About [1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 1H-indazole-6-carboxylate

[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 1H-indazole-6-carboxylate (PubChem CID 55528324) has the molecular formula C20H18N4O3 and a molecular weight of 362.39 g/mol. Its IUPAC name is [1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 1H-indazole-6-carboxylate.

Molecular Properties

Compound Name[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 1H-indazole-6-carboxylate
PubChem CID55528324
Molecular FormulaC20H18N4O3
Molecular Weight362.39 g/mol
Exact Mass362.14
IUPAC Name[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 1H-indazole-6-carboxylate
SMILESCC(OC(=O)c1ccc2cn[nH]c2c1)C(=O)N(CCC#N)c1ccccc1
InChIInChI=1S/C20H18N4O3/c1-14(19(25)24(11-5-10-21)17-6-3-2-4-7-17)27-20(26)15-8-9-16-13-22-23-18(16)12-15/h2-4,6-9,12-14H,5,11H2,1H3,(H,22,23)
InChIKeyVIUWWPYSSBZWTQ-UHFFFAOYSA-N
XLogP3.06
TPSA99.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 4-(4-acetyloxyphenyl)benzoate
CID 42973921
[(2S)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2-methylquinoline-4-carboxylate
CID 7648417
[(2S)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 3-methoxynaphthalene-2-carboxylate
CID 8663665
propan-2-yl 1H-indazole-6-carboxylate
CID 33056357
[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] quinoline-8-carboxylate
CID 71851480
[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 3-bromo-1H-indole-2-carboxylate
CID 55704169
[(2R)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2,2,2-trifluoroacetate
CID 99799797
[(2R)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2-naphthalen-2-ylsulfanylacetate
CID 8642439
2-bromo-N-(2-cyanoethyl)-N-phenylpropanamide
CID 107902898
[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate
CID 46795139
N-(2-cyanoethyl)-N-(2-methoxyethyl)-1H-indazole-6-carboxamide
CID 63286734
[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 1H-indazole-6-carboxylate
CID 33058114

Frequently Asked Questions

What is the IUPAC name of [1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 1H-indazole-6-carboxylate?
The IUPAC name of [1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 1H-indazole-6-carboxylate (CID 55528324) is [1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 1H-indazole-6-carboxylate.
What is the SMILES notation for [1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 1H-indazole-6-carboxylate?
The canonical SMILES for [1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 1H-indazole-6-carboxylate is CC(OC(=O)c1ccc2cn[nH]c2c1)C(=O)N(CCC#N)c1ccccc1.
What is the InChIKey of [1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 1H-indazole-6-carboxylate?
The InChIKey is VIUWWPYSSBZWTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3/c1-14(19(25)24(11-5-10-21)17-6-3-2-4-7-17)27-20(26)15-8-9-16-13-22-23-18(16)12-15/h2-4,6-9,12-14H,5,11H2,1H3,(H,22,23).
What are the key properties of [1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 1H-indazole-6-carboxylate?
[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 1H-indazole-6-carboxylate has a molecular weight of 362.39 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 1H-indazole-6-carboxylate is sourced from PubChem (CID 55528324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).