methyl 3-(7-ethyl-3-methyl-2H-indazol-5-yl)-2-phenylmethoxycarbonyliminopropanoate

C22H23N3O4 — CID 91556358

IUPACmethyl 3-(7-ethyl-3-methyl-2H-indazol-5-yl)-2-phenylmethoxycarbonyliminopropanoate
SMILESCCc1cc(CC(=NC(=O)OCc2ccccc2)C(=O)OC)cc2c(C)[nH]nc12
InChIInChI=1S/C22H23N3O4/c1-4-17-10-16(11-18-14(2)24-25-20(17)18)12-19(21(26)28-3)23-22(27)29-13-15-8-6-5-7-9-15/h5-11H,4,12-13H2,1-3H3,(H,24,25)
InChIKeyZPBFFTGLDQLAEZ-UHFFFAOYSA-N
MW393.44 g/mol
LogP3.93
Rot. Bonds6

About methyl 3-(7-ethyl-3-methyl-2H-indazol-5-yl)-2-phenylmethoxycarbonyliminopropanoate

methyl 3-(7-ethyl-3-methyl-2H-indazol-5-yl)-2-phenylmethoxycarbonyliminopropanoate (PubChem CID 91556358) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is methyl 3-(7-ethyl-3-methyl-2H-indazol-5-yl)-2-phenylmethoxycarbonyliminopropanoate.

Molecular Properties

Compound Namemethyl 3-(7-ethyl-3-methyl-2H-indazol-5-yl)-2-phenylmethoxycarbonyliminopropanoate
PubChem CID91556358
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Namemethyl 3-(7-ethyl-3-methyl-2H-indazol-5-yl)-2-phenylmethoxycarbonyliminopropanoate
SMILESCCc1cc(CC(=NC(=O)OCc2ccccc2)C(=O)OC)cc2c(C)[nH]nc12
InChIInChI=1S/C22H23N3O4/c1-4-17-10-16(11-18-14(2)24-25-20(17)18)12-19(21(26)28-3)23-22(27)29-13-15-8-6-5-7-9-15/h5-11H,4,12-13H2,1-3H3,(H,24,25)
InChIKeyZPBFFTGLDQLAEZ-UHFFFAOYSA-N
XLogP3.93
TPSA93.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze methyl 3-(7-ethyl-3-methyl-2H-indazol-5-yl)-2-phenylmethoxycarbonyliminopropanoate with MolForge

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Related Compounds

methyl 3-(4-amino-3,5-dimethylphenyl)-2-phenylmethoxycarbonyliminopropanoate
CID 123841249
methyl 3-(4-bromo-3-methylphenyl)-2-phenylmethoxycarbonyliminopropanoate
CID 90824064
benzyl N-(4-methyl-3-oxo-1-phenylpentan-2-ylidene)carbamate
CID 123514330
methyl 3-(4-methylphenyl)sulfonyloxy-2-phenylmethoxycarbonyliminopropanoate
CID 90709101
methyl 3-(5-bromo-2-phenylmethoxyphenyl)-2-phenylmethoxycarbonyliminopropanoate
CID 91259991
methyl (2E)-3-bromo-3,3-difluoro-2-phenylmethoxycarbonyliminopropanoate
CID 15287714
methyl 3-(3-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate
CID 90881526
3-(4-chlorophenyl)-2-phenylmethoxycarbonyliminopropanoic acid
CID 91114768
methyl 2-ethylimino-6-(phenylmethoxycarbonylamino)hexanoate
CID 143734265
methyl 2-(phenylmethoxycarbonyliminomethyl)butanoate
CID 174419484
benzyl N-(2-ethyl-5-methylphenyl)carbamate
CID 174585145
benzyl N-[4-(3-methyl-2H-indazol-6-yl)but-3-ynyl]carbamate
CID 170462720

Frequently Asked Questions

What is the IUPAC name of methyl 3-(7-ethyl-3-methyl-2H-indazol-5-yl)-2-phenylmethoxycarbonyliminopropanoate?
The IUPAC name of methyl 3-(7-ethyl-3-methyl-2H-indazol-5-yl)-2-phenylmethoxycarbonyliminopropanoate (CID 91556358) is methyl 3-(7-ethyl-3-methyl-2H-indazol-5-yl)-2-phenylmethoxycarbonyliminopropanoate.
What is the SMILES notation for methyl 3-(7-ethyl-3-methyl-2H-indazol-5-yl)-2-phenylmethoxycarbonyliminopropanoate?
The canonical SMILES for methyl 3-(7-ethyl-3-methyl-2H-indazol-5-yl)-2-phenylmethoxycarbonyliminopropanoate is CCc1cc(CC(=NC(=O)OCc2ccccc2)C(=O)OC)cc2c(C)[nH]nc12.
What is the InChIKey of methyl 3-(7-ethyl-3-methyl-2H-indazol-5-yl)-2-phenylmethoxycarbonyliminopropanoate?
The InChIKey is ZPBFFTGLDQLAEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-4-17-10-16(11-18-14(2)24-25-20(17)18)12-19(21(26)28-3)23-22(27)29-13-15-8-6-5-7-9-15/h5-11H,4,12-13H2,1-3H3,(H,24,25).
What are the key properties of methyl 3-(7-ethyl-3-methyl-2H-indazol-5-yl)-2-phenylmethoxycarbonyliminopropanoate?
methyl 3-(7-ethyl-3-methyl-2H-indazol-5-yl)-2-phenylmethoxycarbonyliminopropanoate has a molecular weight of 393.44 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(7-ethyl-3-methyl-2H-indazol-5-yl)-2-phenylmethoxycarbonyliminopropanoate is sourced from PubChem (CID 91556358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).