ethyl 5-acetyloxy-6-bromo-2-(diethylaminomethyl)-1-(4-methoxyphenyl)indole-3-carboxylate

C25H29BrN2O5 — CID 171983704

IUPACethyl 5-acetyloxy-6-bromo-2-(diethylaminomethyl)-1-(4-methoxyphenyl)indole-3-carboxylate
SMILESCCOC(=O)c1c(CN(CC)CC)n(-c2ccc(OC)cc2)c2cc(Br)c(OC(C)=O)cc12
InChIInChI=1S/C25H29BrN2O5/c1-6-27(7-2)15-22-24(25(30)32-8-3)19-13-23(33-16(4)29)20(26)14-21(19)28(22)17-9-11-18(31-5)12-10-17/h9-14H,6-8,15H2,1-5H3
InChIKeyXVCGUUWMYWDBCL-UHFFFAOYSA-N
MW517.42 g/mol
LogP5.35
Rot. Bonds9

About ethyl 5-acetyloxy-6-bromo-2-(diethylaminomethyl)-1-(4-methoxyphenyl)indole-3-carboxylate

ethyl 5-acetyloxy-6-bromo-2-(diethylaminomethyl)-1-(4-methoxyphenyl)indole-3-carboxylate (PubChem CID 171983704) has the molecular formula C25H29BrN2O5 and a molecular weight of 517.42 g/mol. Its IUPAC name is ethyl 5-acetyloxy-6-bromo-2-(diethylaminomethyl)-1-(4-methoxyphenyl)indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyloxy-6-bromo-2-(diethylaminomethyl)-1-(4-methoxyphenyl)indole-3-carboxylate
PubChem CID171983704
Molecular FormulaC25H29BrN2O5
Molecular Weight517.42 g/mol
Exact Mass516.13
IUPAC Nameethyl 5-acetyloxy-6-bromo-2-(diethylaminomethyl)-1-(4-methoxyphenyl)indole-3-carboxylate
SMILESCCOC(=O)c1c(CN(CC)CC)n(-c2ccc(OC)cc2)c2cc(Br)c(OC(C)=O)cc12
InChIInChI=1S/C25H29BrN2O5/c1-6-27(7-2)15-22-24(25(30)32-8-3)19-13-23(33-16(4)29)20(26)14-21(19)28(22)17-9-11-18(31-5)12-10-17/h9-14H,6-8,15H2,1-5H3
InChIKeyXVCGUUWMYWDBCL-UHFFFAOYSA-N
XLogP5.35
TPSA70.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.42
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 5-acetyloxy-6-bromo-2-(diethylaminomethyl)-1-(4-methoxyphenyl)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 5-acetyloxy-6-bromo-2-(diethylaminomethyl)-1-(4-methoxyphenyl)indole-3-carboxylate?
The IUPAC name of ethyl 5-acetyloxy-6-bromo-2-(diethylaminomethyl)-1-(4-methoxyphenyl)indole-3-carboxylate (CID 171983704) is ethyl 5-acetyloxy-6-bromo-2-(diethylaminomethyl)-1-(4-methoxyphenyl)indole-3-carboxylate.
What is the SMILES notation for ethyl 5-acetyloxy-6-bromo-2-(diethylaminomethyl)-1-(4-methoxyphenyl)indole-3-carboxylate?
The canonical SMILES for ethyl 5-acetyloxy-6-bromo-2-(diethylaminomethyl)-1-(4-methoxyphenyl)indole-3-carboxylate is CCOC(=O)c1c(CN(CC)CC)n(-c2ccc(OC)cc2)c2cc(Br)c(OC(C)=O)cc12.
What is the InChIKey of ethyl 5-acetyloxy-6-bromo-2-(diethylaminomethyl)-1-(4-methoxyphenyl)indole-3-carboxylate?
The InChIKey is XVCGUUWMYWDBCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29BrN2O5/c1-6-27(7-2)15-22-24(25(30)32-8-3)19-13-23(33-16(4)29)20(26)14-21(19)28(22)17-9-11-18(31-5)12-10-17/h9-14H,6-8,15H2,1-5H3.
What are the key properties of ethyl 5-acetyloxy-6-bromo-2-(diethylaminomethyl)-1-(4-methoxyphenyl)indole-3-carboxylate?
ethyl 5-acetyloxy-6-bromo-2-(diethylaminomethyl)-1-(4-methoxyphenyl)indole-3-carboxylate has a molecular weight of 517.42 g/mol, XLogP of 5.35, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyloxy-6-bromo-2-(diethylaminomethyl)-1-(4-methoxyphenyl)indole-3-carboxylate is sourced from PubChem (CID 171983704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).