methyl 2-(6-methyl-5-phenylmethoxy-1H-indol-3-yl)-2-oxoacetate;hydrochloride

C19H18ClNO4 — CID 71187075

IUPACmethyl 2-(6-methyl-5-phenylmethoxy-1H-indol-3-yl)-2-oxoacetate;hydrochloride
SMILESCOC(=O)C(=O)c1c[nH]c2cc(C)c(OCc3ccccc3)cc12.Cl
InChIInChI=1S/C19H17NO4.ClH/c1-12-8-16-14(15(10-20-16)18(21)19(22)23-2)9-17(12)24-11-13-6-4-3-5-7-13;/h3-10,20H,11H2,1-2H3;1H
InChIKeyFQIGEWJUQDKBAH-UHFFFAOYSA-N
MW359.81 g/mol
LogP3.83
Rot. Bonds5

About methyl 2-(6-methyl-5-phenylmethoxy-1H-indol-3-yl)-2-oxoacetate;hydrochloride

methyl 2-(6-methyl-5-phenylmethoxy-1H-indol-3-yl)-2-oxoacetate;hydrochloride (PubChem CID 71187075) has the molecular formula C19H18ClNO4 and a molecular weight of 359.81 g/mol. Its IUPAC name is methyl 2-(6-methyl-5-phenylmethoxy-1H-indol-3-yl)-2-oxoacetate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-(6-methyl-5-phenylmethoxy-1H-indol-3-yl)-2-oxoacetate;hydrochloride
PubChem CID71187075
Molecular FormulaC19H18ClNO4
Molecular Weight359.81 g/mol
Exact Mass359.09
IUPAC Namemethyl 2-(6-methyl-5-phenylmethoxy-1H-indol-3-yl)-2-oxoacetate;hydrochloride
SMILESCOC(=O)C(=O)c1c[nH]c2cc(C)c(OCc3ccccc3)cc12.Cl
InChIInChI=1S/C19H17NO4.ClH/c1-12-8-16-14(15(10-20-16)18(21)19(22)23-2)9-17(12)24-11-13-6-4-3-5-7-13;/h3-10,20H,11H2,1-2H3;1H
InChIKeyFQIGEWJUQDKBAH-UHFFFAOYSA-N
XLogP3.83
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.81
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(6-methyl-5-phenylmethoxy-1H-indol-3-yl)-2-oxoacetate;hydrochloride?
The IUPAC name of methyl 2-(6-methyl-5-phenylmethoxy-1H-indol-3-yl)-2-oxoacetate;hydrochloride (CID 71187075) is methyl 2-(6-methyl-5-phenylmethoxy-1H-indol-3-yl)-2-oxoacetate;hydrochloride.
What is the SMILES notation for methyl 2-(6-methyl-5-phenylmethoxy-1H-indol-3-yl)-2-oxoacetate;hydrochloride?
The canonical SMILES for methyl 2-(6-methyl-5-phenylmethoxy-1H-indol-3-yl)-2-oxoacetate;hydrochloride is COC(=O)C(=O)c1c[nH]c2cc(C)c(OCc3ccccc3)cc12.Cl.
What is the InChIKey of methyl 2-(6-methyl-5-phenylmethoxy-1H-indol-3-yl)-2-oxoacetate;hydrochloride?
The InChIKey is FQIGEWJUQDKBAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO4.ClH/c1-12-8-16-14(15(10-20-16)18(21)19(22)23-2)9-17(12)24-11-13-6-4-3-5-7-13;/h3-10,20H,11H2,1-2H3;1H.
What are the key properties of methyl 2-(6-methyl-5-phenylmethoxy-1H-indol-3-yl)-2-oxoacetate;hydrochloride?
methyl 2-(6-methyl-5-phenylmethoxy-1H-indol-3-yl)-2-oxoacetate;hydrochloride has a molecular weight of 359.81 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(6-methyl-5-phenylmethoxy-1H-indol-3-yl)-2-oxoacetate;hydrochloride is sourced from PubChem (CID 71187075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).