ethyl 3-bromobenzoate;ethyl 3-indol-1-ylbenzoate;ethyl 3-(3-indol-1-ylphenyl)-3-oxopropanoate;1H-indole;methane

C54H52BrN3O7 — CID 159496021

IUPACethyl 3-bromobenzoate;ethyl 3-indol-1-ylbenzoate;ethyl 3-(3-indol-1-ylphenyl)-3-oxopropanoate;1H-indole;methane
SMILESC.CCOC(=O)CC(=O)c1cccc(-n2ccc3ccccc32)c1.CCOC(=O)c1cccc(-n2ccc3ccccc32)c1.CCOC(=O)c1cccc(Br)c1.c1ccc2[nH]ccc2c1
InChIInChI=1S/C19H17NO3.C17H15NO2.C9H9BrO2.C8H7N.CH4/c1-2-23-19(22)13-18(21)15-7-5-8-16(12-15)20-11-10-14-6-3-4-9-17(14)20;1-2-20-17(19)14-7-5-8-15(12-14)18-11-10-13-6-3-4-9-16(13)18;1-2-12-9(11)7-4-3-5-8(10)6-7;1-2-4-8-7(3-1)5-6-9-8;/h3-12H,2,13H2,1H3;3-12H,2H2,1H3;3-6H,2H2,1H3;1-6,9H;1H4
InChIKeyLYUHSOFZTJEDKV-UHFFFAOYSA-N
MW934.93 g/mol
LogP13.00
Rot. Bonds10

About ethyl 3-bromobenzoate;ethyl 3-indol-1-ylbenzoate;ethyl 3-(3-indol-1-ylphenyl)-3-oxopropanoate;1H-indole;methane

ethyl 3-bromobenzoate;ethyl 3-indol-1-ylbenzoate;ethyl 3-(3-indol-1-ylphenyl)-3-oxopropanoate;1H-indole;methane (PubChem CID 159496021) has the molecular formula C54H52BrN3O7 and a molecular weight of 934.93 g/mol. Its IUPAC name is ethyl 3-bromobenzoate;ethyl 3-indol-1-ylbenzoate;ethyl 3-(3-indol-1-ylphenyl)-3-oxopropanoate;1H-indole;methane.

Molecular Properties

Compound Nameethyl 3-bromobenzoate;ethyl 3-indol-1-ylbenzoate;ethyl 3-(3-indol-1-ylphenyl)-3-oxopropanoate;1H-indole;methane
PubChem CID159496021
Molecular FormulaC54H52BrN3O7
Molecular Weight934.93 g/mol
Exact Mass933.30
IUPAC Nameethyl 3-bromobenzoate;ethyl 3-indol-1-ylbenzoate;ethyl 3-(3-indol-1-ylphenyl)-3-oxopropanoate;1H-indole;methane
SMILESC.CCOC(=O)CC(=O)c1cccc(-n2ccc3ccccc32)c1.CCOC(=O)c1cccc(-n2ccc3ccccc32)c1.CCOC(=O)c1cccc(Br)c1.c1ccc2[nH]ccc2c1
InChIInChI=1S/C19H17NO3.C17H15NO2.C9H9BrO2.C8H7N.CH4/c1-2-23-19(22)13-18(21)15-7-5-8-16(12-15)20-11-10-14-6-3-4-9-17(14)20;1-2-20-17(19)14-7-5-8-15(12-14)18-11-10-13-6-3-4-9-16(13)18;1-2-12-9(11)7-4-3-5-8(10)6-7;1-2-4-8-7(3-1)5-6-9-8;/h3-12H,2,13H2,1H3;3-12H,2H2,1H3;3-6H,2H2,1H3;1-6,9H;1H4
InChIKeyLYUHSOFZTJEDKV-UHFFFAOYSA-N
XLogP13.00
TPSA121.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500934.93
LogP ≤ 513.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromobenzoate;ethyl 3-indol-1-ylbenzoate;ethyl 3-(3-indol-1-ylphenyl)-3-oxopropanoate;1H-indole;methane?
The IUPAC name of ethyl 3-bromobenzoate;ethyl 3-indol-1-ylbenzoate;ethyl 3-(3-indol-1-ylphenyl)-3-oxopropanoate;1H-indole;methane (CID 159496021) is ethyl 3-bromobenzoate;ethyl 3-indol-1-ylbenzoate;ethyl 3-(3-indol-1-ylphenyl)-3-oxopropanoate;1H-indole;methane.
What is the SMILES notation for ethyl 3-bromobenzoate;ethyl 3-indol-1-ylbenzoate;ethyl 3-(3-indol-1-ylphenyl)-3-oxopropanoate;1H-indole;methane?
The canonical SMILES for ethyl 3-bromobenzoate;ethyl 3-indol-1-ylbenzoate;ethyl 3-(3-indol-1-ylphenyl)-3-oxopropanoate;1H-indole;methane is C.CCOC(=O)CC(=O)c1cccc(-n2ccc3ccccc32)c1.CCOC(=O)c1cccc(-n2ccc3ccccc32)c1.CCOC(=O)c1cccc(Br)c1.c1ccc2[nH]ccc2c1.
What is the InChIKey of ethyl 3-bromobenzoate;ethyl 3-indol-1-ylbenzoate;ethyl 3-(3-indol-1-ylphenyl)-3-oxopropanoate;1H-indole;methane?
The InChIKey is LYUHSOFZTJEDKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO3.C17H15NO2.C9H9BrO2.C8H7N.CH4/c1-2-23-19(22)13-18(21)15-7-5-8-16(12-15)20-11-10-14-6-3-4-9-17(14)20;1-2-20-17(19)14-7-5-8-15(12-14)18-11-10-13-6-3-4-9-16(13)18;1-2-12-9(11)7-4-3-5-8(10)6-7;1-2-4-8-7(3-1)5-6-9-8;/h3-12H,2,13H2,1H3;3-12H,2H2,1H3;3-6H,2H2,1H3;1-6,9H;1H4.
What are the key properties of ethyl 3-bromobenzoate;ethyl 3-indol-1-ylbenzoate;ethyl 3-(3-indol-1-ylphenyl)-3-oxopropanoate;1H-indole;methane?
ethyl 3-bromobenzoate;ethyl 3-indol-1-ylbenzoate;ethyl 3-(3-indol-1-ylphenyl)-3-oxopropanoate;1H-indole;methane has a molecular weight of 934.93 g/mol, XLogP of 13.00, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromobenzoate;ethyl 3-indol-1-ylbenzoate;ethyl 3-(3-indol-1-ylphenyl)-3-oxopropanoate;1H-indole;methane is sourced from PubChem (CID 159496021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).