ethyl 4-[5-bromo-3-[(dimethylamino)methyl]indol-1-yl]butanoate

C17H23BrN2O2 — CID 155566663

IUPACethyl 4-[5-bromo-3-[(dimethylamino)methyl]indol-1-yl]butanoate
SMILESCCOC(=O)CCCn1cc(CN(C)C)c2cc(Br)ccc21
InChIInChI=1S/C17H23BrN2O2/c1-4-22-17(21)6-5-9-20-12-13(11-19(2)3)15-10-14(18)7-8-16(15)20/h7-8,10,12H,4-6,9,11H2,1-3H3
InChIKeyMDDYMAUKNDPRRE-UHFFFAOYSA-N
MW367.29 g/mol
LogP3.81
Rot. Bonds7

About ethyl 4-[5-bromo-3-[(dimethylamino)methyl]indol-1-yl]butanoate

ethyl 4-[5-bromo-3-[(dimethylamino)methyl]indol-1-yl]butanoate (PubChem CID 155566663) has the molecular formula C17H23BrN2O2 and a molecular weight of 367.29 g/mol. Its IUPAC name is ethyl 4-[5-bromo-3-[(dimethylamino)methyl]indol-1-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[5-bromo-3-[(dimethylamino)methyl]indol-1-yl]butanoate
PubChem CID155566663
Molecular FormulaC17H23BrN2O2
Molecular Weight367.29 g/mol
Exact Mass366.09
IUPAC Nameethyl 4-[5-bromo-3-[(dimethylamino)methyl]indol-1-yl]butanoate
SMILESCCOC(=O)CCCn1cc(CN(C)C)c2cc(Br)ccc21
InChIInChI=1S/C17H23BrN2O2/c1-4-22-17(21)6-5-9-20-12-13(11-19(2)3)15-10-14(18)7-8-16(15)20/h7-8,10,12H,4-6,9,11H2,1-3H3
InChIKeyMDDYMAUKNDPRRE-UHFFFAOYSA-N
XLogP3.81
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.29
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 4-[5-bromo-3-[(dimethylamino)methyl]indol-1-yl]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-bromo-3-[(dimethylamino)methyl]indol-1-yl]butanoate?
The IUPAC name of ethyl 4-[5-bromo-3-[(dimethylamino)methyl]indol-1-yl]butanoate (CID 155566663) is ethyl 4-[5-bromo-3-[(dimethylamino)methyl]indol-1-yl]butanoate.
What is the SMILES notation for ethyl 4-[5-bromo-3-[(dimethylamino)methyl]indol-1-yl]butanoate?
The canonical SMILES for ethyl 4-[5-bromo-3-[(dimethylamino)methyl]indol-1-yl]butanoate is CCOC(=O)CCCn1cc(CN(C)C)c2cc(Br)ccc21.
What is the InChIKey of ethyl 4-[5-bromo-3-[(dimethylamino)methyl]indol-1-yl]butanoate?
The InChIKey is MDDYMAUKNDPRRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrN2O2/c1-4-22-17(21)6-5-9-20-12-13(11-19(2)3)15-10-14(18)7-8-16(15)20/h7-8,10,12H,4-6,9,11H2,1-3H3.
What are the key properties of ethyl 4-[5-bromo-3-[(dimethylamino)methyl]indol-1-yl]butanoate?
ethyl 4-[5-bromo-3-[(dimethylamino)methyl]indol-1-yl]butanoate has a molecular weight of 367.29 g/mol, XLogP of 3.81, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-bromo-3-[(dimethylamino)methyl]indol-1-yl]butanoate is sourced from PubChem (CID 155566663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).