ethyl 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1-methylpyrazol-4-yl)-1H-indole-2-carboxylate

C26H28ClN3O3 — CID 90082828

IUPACethyl 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1-methylpyrazol-4-yl)-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2c(-c3cnn(C)c3)cccc2c1CCCOc1cc(C)c(Cl)c(C)c1
InChIInChI=1S/C26H28ClN3O3/c1-5-32-26(31)25-22(10-7-11-33-19-12-16(2)23(27)17(3)13-19)21-9-6-8-20(24(21)29-25)18-14-28-30(4)15-18/h6,8-9,12-15,29H,5,7,10-11H2,1-4H3
InChIKeyRWMDFHCWFXCALD-UHFFFAOYSA-N
MW465.98 g/mol
LogP6.03
Rot. Bonds8

About ethyl 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1-methylpyrazol-4-yl)-1H-indole-2-carboxylate

ethyl 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1-methylpyrazol-4-yl)-1H-indole-2-carboxylate (PubChem CID 90082828) has the molecular formula C26H28ClN3O3 and a molecular weight of 465.98 g/mol. Its IUPAC name is ethyl 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1-methylpyrazol-4-yl)-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1-methylpyrazol-4-yl)-1H-indole-2-carboxylate
PubChem CID90082828
Molecular FormulaC26H28ClN3O3
Molecular Weight465.98 g/mol
Exact Mass465.18
IUPAC Nameethyl 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1-methylpyrazol-4-yl)-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2c(-c3cnn(C)c3)cccc2c1CCCOc1cc(C)c(Cl)c(C)c1
InChIInChI=1S/C26H28ClN3O3/c1-5-32-26(31)25-22(10-7-11-33-19-12-16(2)23(27)17(3)13-19)21-9-6-8-20(24(21)29-25)18-14-28-30(4)15-18/h6,8-9,12-15,29H,5,7,10-11H2,1-4H3
InChIKeyRWMDFHCWFXCALD-UHFFFAOYSA-N
XLogP6.03
TPSA69.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.98
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1-methylpyrazol-4-yl)-1H-indole-2-carboxylate?
The IUPAC name of ethyl 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1-methylpyrazol-4-yl)-1H-indole-2-carboxylate (CID 90082828) is ethyl 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1-methylpyrazol-4-yl)-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1-methylpyrazol-4-yl)-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1-methylpyrazol-4-yl)-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2c(-c3cnn(C)c3)cccc2c1CCCOc1cc(C)c(Cl)c(C)c1.
What is the InChIKey of ethyl 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1-methylpyrazol-4-yl)-1H-indole-2-carboxylate?
The InChIKey is RWMDFHCWFXCALD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN3O3/c1-5-32-26(31)25-22(10-7-11-33-19-12-16(2)23(27)17(3)13-19)21-9-6-8-20(24(21)29-25)18-14-28-30(4)15-18/h6,8-9,12-15,29H,5,7,10-11H2,1-4H3.
What are the key properties of ethyl 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1-methylpyrazol-4-yl)-1H-indole-2-carboxylate?
ethyl 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1-methylpyrazol-4-yl)-1H-indole-2-carboxylate has a molecular weight of 465.98 g/mol, XLogP of 6.03, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1-methylpyrazol-4-yl)-1H-indole-2-carboxylate is sourced from PubChem (CID 90082828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).