ethyl 6-bromo-5-methoxy-1-methyl-2-[(4-methylpiperazin-1-yl)methyl]indole-3-carboxylate

C19H26BrN3O3 — CID 567572

IUPACethyl 6-bromo-5-methoxy-1-methyl-2-[(4-methylpiperazin-1-yl)methyl]indole-3-carboxylate
SMILESCCOC(=O)c1c(CN2CCN(C)CC2)n(C)c2cc(Br)c(OC)cc12
InChIInChI=1S/C19H26BrN3O3/c1-5-26-19(24)18-13-10-17(25-4)14(20)11-15(13)22(3)16(18)12-23-8-6-21(2)7-9-23/h10-11H,5-9,12H2,1-4H3
InChIKeyGLVKFPUFWVMVQL-UHFFFAOYSA-N
MW424.34 g/mol
LogP2.87
Rot. Bonds5

About ethyl 6-bromo-5-methoxy-1-methyl-2-[(4-methylpiperazin-1-yl)methyl]indole-3-carboxylate

ethyl 6-bromo-5-methoxy-1-methyl-2-[(4-methylpiperazin-1-yl)methyl]indole-3-carboxylate (PubChem CID 567572) has the molecular formula C19H26BrN3O3 and a molecular weight of 424.34 g/mol. Its IUPAC name is ethyl 6-bromo-5-methoxy-1-methyl-2-[(4-methylpiperazin-1-yl)methyl]indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-bromo-5-methoxy-1-methyl-2-[(4-methylpiperazin-1-yl)methyl]indole-3-carboxylate
PubChem CID567572
Molecular FormulaC19H26BrN3O3
Molecular Weight424.34 g/mol
Exact Mass423.12
IUPAC Nameethyl 6-bromo-5-methoxy-1-methyl-2-[(4-methylpiperazin-1-yl)methyl]indole-3-carboxylate
SMILESCCOC(=O)c1c(CN2CCN(C)CC2)n(C)c2cc(Br)c(OC)cc12
InChIInChI=1S/C19H26BrN3O3/c1-5-26-19(24)18-13-10-17(25-4)14(20)11-15(13)22(3)16(18)12-23-8-6-21(2)7-9-23/h10-11H,5-9,12H2,1-4H3
InChIKeyGLVKFPUFWVMVQL-UHFFFAOYSA-N
XLogP2.87
TPSA46.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.34
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 6-bromo-5-methoxy-1-methyl-2-[(4-methylpiperazin-1-yl)methyl]indole-3-carboxylate 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 6-bromo-5-methoxy-1-methyl-2-[(4-methylpiperazin-1-yl)methyl]indole-3-carboxylate?
The IUPAC name of ethyl 6-bromo-5-methoxy-1-methyl-2-[(4-methylpiperazin-1-yl)methyl]indole-3-carboxylate (CID 567572) is ethyl 6-bromo-5-methoxy-1-methyl-2-[(4-methylpiperazin-1-yl)methyl]indole-3-carboxylate.
What is the SMILES notation for ethyl 6-bromo-5-methoxy-1-methyl-2-[(4-methylpiperazin-1-yl)methyl]indole-3-carboxylate?
The canonical SMILES for ethyl 6-bromo-5-methoxy-1-methyl-2-[(4-methylpiperazin-1-yl)methyl]indole-3-carboxylate is CCOC(=O)c1c(CN2CCN(C)CC2)n(C)c2cc(Br)c(OC)cc12.
What is the InChIKey of ethyl 6-bromo-5-methoxy-1-methyl-2-[(4-methylpiperazin-1-yl)methyl]indole-3-carboxylate?
The InChIKey is GLVKFPUFWVMVQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26BrN3O3/c1-5-26-19(24)18-13-10-17(25-4)14(20)11-15(13)22(3)16(18)12-23-8-6-21(2)7-9-23/h10-11H,5-9,12H2,1-4H3.
What are the key properties of ethyl 6-bromo-5-methoxy-1-methyl-2-[(4-methylpiperazin-1-yl)methyl]indole-3-carboxylate?
ethyl 6-bromo-5-methoxy-1-methyl-2-[(4-methylpiperazin-1-yl)methyl]indole-3-carboxylate has a molecular weight of 424.34 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromo-5-methoxy-1-methyl-2-[(4-methylpiperazin-1-yl)methyl]indole-3-carboxylate is sourced from PubChem (CID 567572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).