(4-chlorophenyl)methyl 2-(5-bromo-1H-indol-3-yl)-2-oxoacetate

C17H11BrClNO3 — CID 10834377

IUPAC(4-chlorophenyl)methyl 2-(5-bromo-1H-indol-3-yl)-2-oxoacetate
SMILESO=C(OCc1ccc(Cl)cc1)C(=O)c1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C17H11BrClNO3/c18-11-3-6-15-13(7-11)14(8-20-15)16(21)17(22)23-9-10-1-4-12(19)5-2-10/h1-8,20H,9H2
InChIKeyDRTTULQLLATQBY-UHFFFAOYSA-N
MW392.64 g/mol
LogP4.51
Rot. Bonds4

About (4-chlorophenyl)methyl 2-(5-bromo-1H-indol-3-yl)-2-oxoacetate

(4-chlorophenyl)methyl 2-(5-bromo-1H-indol-3-yl)-2-oxoacetate (PubChem CID 10834377) has the molecular formula C17H11BrClNO3 and a molecular weight of 392.64 g/mol. Its IUPAC name is (4-chlorophenyl)methyl 2-(5-bromo-1H-indol-3-yl)-2-oxoacetate.

Molecular Properties

Compound Name(4-chlorophenyl)methyl 2-(5-bromo-1H-indol-3-yl)-2-oxoacetate
PubChem CID10834377
Molecular FormulaC17H11BrClNO3
Molecular Weight392.64 g/mol
Exact Mass390.96
IUPAC Name(4-chlorophenyl)methyl 2-(5-bromo-1H-indol-3-yl)-2-oxoacetate
SMILESO=C(OCc1ccc(Cl)cc1)C(=O)c1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C17H11BrClNO3/c18-11-3-6-15-13(7-11)14(8-20-15)16(21)17(22)23-9-10-1-4-12(19)5-2-10/h1-8,20H,9H2
InChIKeyDRTTULQLLATQBY-UHFFFAOYSA-N
XLogP4.51
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.64
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (4-chlorophenyl)methyl 2-(5-bromo-1H-indol-3-yl)-2-oxoacetate?
The IUPAC name of (4-chlorophenyl)methyl 2-(5-bromo-1H-indol-3-yl)-2-oxoacetate (CID 10834377) is (4-chlorophenyl)methyl 2-(5-bromo-1H-indol-3-yl)-2-oxoacetate.
What is the SMILES notation for (4-chlorophenyl)methyl 2-(5-bromo-1H-indol-3-yl)-2-oxoacetate?
The canonical SMILES for (4-chlorophenyl)methyl 2-(5-bromo-1H-indol-3-yl)-2-oxoacetate is O=C(OCc1ccc(Cl)cc1)C(=O)c1c[nH]c2ccc(Br)cc12.
What is the InChIKey of (4-chlorophenyl)methyl 2-(5-bromo-1H-indol-3-yl)-2-oxoacetate?
The InChIKey is DRTTULQLLATQBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrClNO3/c18-11-3-6-15-13(7-11)14(8-20-15)16(21)17(22)23-9-10-1-4-12(19)5-2-10/h1-8,20H,9H2.
What are the key properties of (4-chlorophenyl)methyl 2-(5-bromo-1H-indol-3-yl)-2-oxoacetate?
(4-chlorophenyl)methyl 2-(5-bromo-1H-indol-3-yl)-2-oxoacetate has a molecular weight of 392.64 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)methyl 2-(5-bromo-1H-indol-3-yl)-2-oxoacetate is sourced from PubChem (CID 10834377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).