ethyl 3-(3-chloro-2H-indazol-5-yl)-3-phenylprop-2-enoate

C18H15ClN2O2 — CID 67356432

IUPACethyl 3-(3-chloro-2H-indazol-5-yl)-3-phenylprop-2-enoate
SMILESCCOC(=O)C=C(c1ccccc1)c1ccc2n[nH]c(Cl)c2c1
InChIInChI=1S/C18H15ClN2O2/c1-2-23-17(22)11-14(12-6-4-3-5-7-12)13-8-9-16-15(10-13)18(19)21-20-16/h3-11H,2H2,1H3,(H,20,21)
InChIKeySLKPFUQCBPNQQN-UHFFFAOYSA-N
MW326.78 g/mol
LogP4.21
Rot. Bonds4

About ethyl 3-(3-chloro-2H-indazol-5-yl)-3-phenylprop-2-enoate

ethyl 3-(3-chloro-2H-indazol-5-yl)-3-phenylprop-2-enoate (PubChem CID 67356432) has the molecular formula C18H15ClN2O2 and a molecular weight of 326.78 g/mol. Its IUPAC name is ethyl 3-(3-chloro-2H-indazol-5-yl)-3-phenylprop-2-enoate.

Molecular Properties

Compound Nameethyl 3-(3-chloro-2H-indazol-5-yl)-3-phenylprop-2-enoate
PubChem CID67356432
Molecular FormulaC18H15ClN2O2
Molecular Weight326.78 g/mol
Exact Mass326.08
IUPAC Nameethyl 3-(3-chloro-2H-indazol-5-yl)-3-phenylprop-2-enoate
SMILESCCOC(=O)C=C(c1ccccc1)c1ccc2n[nH]c(Cl)c2c1
InChIInChI=1S/C18H15ClN2O2/c1-2-23-17(22)11-14(12-6-4-3-5-7-12)13-8-9-16-15(10-13)18(19)21-20-16/h3-11H,2H2,1H3,(H,20,21)
InChIKeySLKPFUQCBPNQQN-UHFFFAOYSA-N
XLogP4.21
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.78
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-bromo-3-chloro-2H-indazole;3-(3-chloro-2H-indazol-5-yl)-N-methyl-3-phenylpropan-1-amine;(3R)-3-(3-chloro-2H-indazol-5-yl)-N-methyl-3-phenylpropan-1-amine;(3S)-3-(3-chloro-2H-indazol-5-yl)-N-methyl-3-phenylpropan-1-amine;ethyl (Z)-3-(3-chloro-2H-indazol-5-yl)-3-phenylprop-2-enoate;methylamino 3-(3-chloro-2H-indazol-5-yl)-3-phenylpropanoate;methylamino (3R)-3-(3-chloro-2H-indazol-5-yl)-3-phenylpropanoate;methylamino (3S)-3-(3-chloro-2H-indazol-5-yl)-3-phenylpropanoate;methylamino (Z)-3-(3-chloro-2H-indazol-5-yl)-3-phenylprop-2-enoate
CID 159454141
ethyl (Z)-3-(3-methylphenyl)-3-phenylprop-2-enoate
CID 11414453
ethyl 3-phenyl-3-pyridin-4-ylprop-2-enoate
CID 54507534
ethyl 3-chloro-2H-indazole-6-carboxylate
CID 131699852
ethyl 3-(3-isocyano-1H-indol-6-yl)-3-phenylprop-2-enoate
CID 72573238
ethyl 3-(4-methoxyphenyl)-3-phenylprop-2-enoate
CID 85223132
ethyl (Z)-3-(4-methoxyphenyl)-3-phenylprop-2-enoate
CID 10967969
ethyl (Z)-3-(4-acetamidophenyl)-3-phenylprop-2-enoate
CID 11120432
ethyl 3,3-bis[4-(2-phenylethynyl)phenyl]prop-2-enoate
CID 19261667
ethyl (E)-3-(5-chloro-2-benzothiophen-1-yl)-3-phenylprop-2-enoate
CID 67356868
ethyl (E)-3-(2-hydroxyphenyl)-3-phenylprop-2-enoate
CID 132574496
ethyl 3-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-3-phenylprop-2-enoate
CID 54413341

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-chloro-2H-indazol-5-yl)-3-phenylprop-2-enoate?
The IUPAC name of ethyl 3-(3-chloro-2H-indazol-5-yl)-3-phenylprop-2-enoate (CID 67356432) is ethyl 3-(3-chloro-2H-indazol-5-yl)-3-phenylprop-2-enoate.
What is the SMILES notation for ethyl 3-(3-chloro-2H-indazol-5-yl)-3-phenylprop-2-enoate?
The canonical SMILES for ethyl 3-(3-chloro-2H-indazol-5-yl)-3-phenylprop-2-enoate is CCOC(=O)C=C(c1ccccc1)c1ccc2n[nH]c(Cl)c2c1.
What is the InChIKey of ethyl 3-(3-chloro-2H-indazol-5-yl)-3-phenylprop-2-enoate?
The InChIKey is SLKPFUQCBPNQQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O2/c1-2-23-17(22)11-14(12-6-4-3-5-7-12)13-8-9-16-15(10-13)18(19)21-20-16/h3-11H,2H2,1H3,(H,20,21).
What are the key properties of ethyl 3-(3-chloro-2H-indazol-5-yl)-3-phenylprop-2-enoate?
ethyl 3-(3-chloro-2H-indazol-5-yl)-3-phenylprop-2-enoate has a molecular weight of 326.78 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-chloro-2H-indazol-5-yl)-3-phenylprop-2-enoate is sourced from PubChem (CID 67356432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).