[2-(1H-indol-3-yl)-2-oxoethyl] 4-(3-bromophenoxy)butanoate

C20H18BrNO4 — CID 3913854

IUPAC[2-(1H-indol-3-yl)-2-oxoethyl] 4-(3-bromophenoxy)butanoate
SMILESO=C(CCCOc1cccc(Br)c1)OCC(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C20H18BrNO4/c21-14-5-3-6-15(11-14)25-10-4-9-20(24)26-13-19(23)17-12-22-18-8-2-1-7-16(17)18/h1-3,5-8,11-12,22H,4,9-10,13H2
InChIKeyKPQOAXADHGOHHA-UHFFFAOYSA-N
MW416.27 g/mol
LogP4.52
Rot. Bonds8

About [2-(1H-indol-3-yl)-2-oxoethyl] 4-(3-bromophenoxy)butanoate

[2-(1H-indol-3-yl)-2-oxoethyl] 4-(3-bromophenoxy)butanoate (PubChem CID 3913854) has the molecular formula C20H18BrNO4 and a molecular weight of 416.27 g/mol. Its IUPAC name is [2-(1H-indol-3-yl)-2-oxoethyl] 4-(3-bromophenoxy)butanoate.

Molecular Properties

Compound Name[2-(1H-indol-3-yl)-2-oxoethyl] 4-(3-bromophenoxy)butanoate
PubChem CID3913854
Molecular FormulaC20H18BrNO4
Molecular Weight416.27 g/mol
Exact Mass415.04
IUPAC Name[2-(1H-indol-3-yl)-2-oxoethyl] 4-(3-bromophenoxy)butanoate
SMILESO=C(CCCOc1cccc(Br)c1)OCC(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C20H18BrNO4/c21-14-5-3-6-15(11-14)25-10-4-9-20(24)26-13-19(23)17-12-22-18-8-2-1-7-16(17)18/h1-3,5-8,11-12,22H,4,9-10,13H2
InChIKeyKPQOAXADHGOHHA-UHFFFAOYSA-N
XLogP4.52
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.27
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(1H-indol-3-yl)-2-oxoethyl] 2-(3-bromophenoxy)acetate
CID 7694694
2-(3-bromophenoxy)ethyl 1H-indole-3-carboxylate
CID 7492982
[2-(1H-indol-3-yl)-2-oxoethyl] butanoate
CID 4687931
[2-(benzylamino)-2-oxoethyl] 4-(3-bromophenoxy)butanoate
CID 7212135
[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 4-phenoxybutanoate
CID 7185937
[2-(3-bromophenyl)-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
CID 2362813
[2-(1H-indol-3-yl)-2-oxoethyl] 2-methoxyacetate
CID 7775914
N-[4-(3-bromophenoxy)but-2-ynyl]-1H-indole-3-carboxamide
CID 90576568
[2-(1H-indol-3-yl)-2-oxoethyl] 2-(2-bromo-4-chlorophenoxy)acetate
CID 3496931
[2-(1H-indol-3-yl)-2-oxoethyl] 2-(4-formylphenoxy)acetate
CID 4004655
[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 4-(1H-indol-3-yl)butanoate
CID 7659172
[2-(1H-indol-3-yl)-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate
CID 2122419

Frequently Asked Questions

What is the IUPAC name of [2-(1H-indol-3-yl)-2-oxoethyl] 4-(3-bromophenoxy)butanoate?
The IUPAC name of [2-(1H-indol-3-yl)-2-oxoethyl] 4-(3-bromophenoxy)butanoate (CID 3913854) is [2-(1H-indol-3-yl)-2-oxoethyl] 4-(3-bromophenoxy)butanoate.
What is the SMILES notation for [2-(1H-indol-3-yl)-2-oxoethyl] 4-(3-bromophenoxy)butanoate?
The canonical SMILES for [2-(1H-indol-3-yl)-2-oxoethyl] 4-(3-bromophenoxy)butanoate is O=C(CCCOc1cccc(Br)c1)OCC(=O)c1c[nH]c2ccccc12.
What is the InChIKey of [2-(1H-indol-3-yl)-2-oxoethyl] 4-(3-bromophenoxy)butanoate?
The InChIKey is KPQOAXADHGOHHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrNO4/c21-14-5-3-6-15(11-14)25-10-4-9-20(24)26-13-19(23)17-12-22-18-8-2-1-7-16(17)18/h1-3,5-8,11-12,22H,4,9-10,13H2.
What are the key properties of [2-(1H-indol-3-yl)-2-oxoethyl] 4-(3-bromophenoxy)butanoate?
[2-(1H-indol-3-yl)-2-oxoethyl] 4-(3-bromophenoxy)butanoate has a molecular weight of 416.27 g/mol, XLogP of 4.52, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1H-indol-3-yl)-2-oxoethyl] 4-(3-bromophenoxy)butanoate is sourced from PubChem (CID 3913854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).