diethyl 2-(5-bromo-1H-indol-3-yl)propanedioate

C15H16BrNO4 — CID 45113692

IUPACdiethyl 2-(5-bromo-1H-indol-3-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C15H16BrNO4/c1-3-20-14(18)13(15(19)21-4-2)11-8-17-12-6-5-9(16)7-10(11)12/h5-8,13,17H,3-4H2,1-2H3
InChIKeyJTPZRAKLOUSNTM-UHFFFAOYSA-N
MW354.20 g/mol
LogP3.14
Rot. Bonds5

About diethyl 2-(5-bromo-1H-indol-3-yl)propanedioate

diethyl 2-(5-bromo-1H-indol-3-yl)propanedioate (PubChem CID 45113692) has the molecular formula C15H16BrNO4 and a molecular weight of 354.20 g/mol. Its IUPAC name is diethyl 2-(5-bromo-1H-indol-3-yl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(5-bromo-1H-indol-3-yl)propanedioate
PubChem CID45113692
Molecular FormulaC15H16BrNO4
Molecular Weight354.20 g/mol
Exact Mass353.03
IUPAC Namediethyl 2-(5-bromo-1H-indol-3-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C15H16BrNO4/c1-3-20-14(18)13(15(19)21-4-2)11-8-17-12-6-5-9(16)7-10(11)12/h5-8,13,17H,3-4H2,1-2H3
InChIKeyJTPZRAKLOUSNTM-UHFFFAOYSA-N
XLogP3.14
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.20
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Indole-3-Acetic Acid
CID 802
Methyl indole-3-acetate
CID 74706
Ethyl 1H-indole-3-acetate
CID 13067
Indole-3-acetate
CID 801
5-Bromo-3-indoleacetic acid
CID 96734
5-Bromo-DL-tryptophan
CID 96735
5-Bromo-L-tryptophan
CID 644329
2-(1H-indol-3-yl)propanoic acid
CID 10899423
ethyl 2-(5-bromo-1H-indol-3-yl)-3,3,3-trifluoro-2-hydroxy-propanoate
CID 23237329
3-(2'-Acetoxy-3'-keto-4'-methylpentyl)-indole
CID 15285578
Methyl 5-bromo-1H-indole-3-carboxylate
CID 285091
2-(6-bromo-1H-indol-3-yl)acetic acid
CID 22485713

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(5-bromo-1H-indol-3-yl)propanedioate?
The IUPAC name of diethyl 2-(5-bromo-1H-indol-3-yl)propanedioate (CID 45113692) is diethyl 2-(5-bromo-1H-indol-3-yl)propanedioate.
What is the SMILES notation for diethyl 2-(5-bromo-1H-indol-3-yl)propanedioate?
The canonical SMILES for diethyl 2-(5-bromo-1H-indol-3-yl)propanedioate is CCOC(=O)C(C(=O)OCC)c1c[nH]c2ccc(Br)cc12.
What is the InChIKey of diethyl 2-(5-bromo-1H-indol-3-yl)propanedioate?
The InChIKey is JTPZRAKLOUSNTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO4/c1-3-20-14(18)13(15(19)21-4-2)11-8-17-12-6-5-9(16)7-10(11)12/h5-8,13,17H,3-4H2,1-2H3.
What are the key properties of diethyl 2-(5-bromo-1H-indol-3-yl)propanedioate?
diethyl 2-(5-bromo-1H-indol-3-yl)propanedioate has a molecular weight of 354.20 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(5-bromo-1H-indol-3-yl)propanedioate is sourced from PubChem (CID 45113692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).