ethyl 5-bromo-6-chloro-3-(morpholin-4-ylmethyl)-1-phenylindole-2-carboxylate

C22H22BrClN2O3 — CID 155376996

IUPACethyl 5-bromo-6-chloro-3-(morpholin-4-ylmethyl)-1-phenylindole-2-carboxylate
SMILESCCOC(=O)c1c(CN2CCOCC2)c2cc(Br)c(Cl)cc2n1-c1ccccc1
InChIInChI=1S/C22H22BrClN2O3/c1-2-29-22(27)21-17(14-25-8-10-28-11-9-25)16-12-18(23)19(24)13-20(16)26(21)15-6-4-3-5-7-15/h3-7,12-13H,2,8-11,14H2,1H3
InChIKeyOWTNLGQACNZJCE-UHFFFAOYSA-N
MW477.79 g/mol
LogP5.06
Rot. Bonds5

About ethyl 5-bromo-6-chloro-3-(morpholin-4-ylmethyl)-1-phenylindole-2-carboxylate

ethyl 5-bromo-6-chloro-3-(morpholin-4-ylmethyl)-1-phenylindole-2-carboxylate (PubChem CID 155376996) has the molecular formula C22H22BrClN2O3 and a molecular weight of 477.79 g/mol. Its IUPAC name is ethyl 5-bromo-6-chloro-3-(morpholin-4-ylmethyl)-1-phenylindole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-bromo-6-chloro-3-(morpholin-4-ylmethyl)-1-phenylindole-2-carboxylate
PubChem CID155376996
Molecular FormulaC22H22BrClN2O3
Molecular Weight477.79 g/mol
Exact Mass476.05
IUPAC Nameethyl 5-bromo-6-chloro-3-(morpholin-4-ylmethyl)-1-phenylindole-2-carboxylate
SMILESCCOC(=O)c1c(CN2CCOCC2)c2cc(Br)c(Cl)cc2n1-c1ccccc1
InChIInChI=1S/C22H22BrClN2O3/c1-2-29-22(27)21-17(14-25-8-10-28-11-9-25)16-12-18(23)19(24)13-20(16)26(21)15-6-4-3-5-7-15/h3-7,12-13H,2,8-11,14H2,1H3
InChIKeyOWTNLGQACNZJCE-UHFFFAOYSA-N
XLogP5.06
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.79
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 5-bromo-6-chloro-3-(morpholin-4-ylmethyl)-1-phenylindole-2-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-bromo-6-chloro-3-(morpholin-4-ylmethyl)-1-phenylindole-2-carboxylate?
The IUPAC name of ethyl 5-bromo-6-chloro-3-(morpholin-4-ylmethyl)-1-phenylindole-2-carboxylate (CID 155376996) is ethyl 5-bromo-6-chloro-3-(morpholin-4-ylmethyl)-1-phenylindole-2-carboxylate.
What is the SMILES notation for ethyl 5-bromo-6-chloro-3-(morpholin-4-ylmethyl)-1-phenylindole-2-carboxylate?
The canonical SMILES for ethyl 5-bromo-6-chloro-3-(morpholin-4-ylmethyl)-1-phenylindole-2-carboxylate is CCOC(=O)c1c(CN2CCOCC2)c2cc(Br)c(Cl)cc2n1-c1ccccc1.
What is the InChIKey of ethyl 5-bromo-6-chloro-3-(morpholin-4-ylmethyl)-1-phenylindole-2-carboxylate?
The InChIKey is OWTNLGQACNZJCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrClN2O3/c1-2-29-22(27)21-17(14-25-8-10-28-11-9-25)16-12-18(23)19(24)13-20(16)26(21)15-6-4-3-5-7-15/h3-7,12-13H,2,8-11,14H2,1H3.
What are the key properties of ethyl 5-bromo-6-chloro-3-(morpholin-4-ylmethyl)-1-phenylindole-2-carboxylate?
ethyl 5-bromo-6-chloro-3-(morpholin-4-ylmethyl)-1-phenylindole-2-carboxylate has a molecular weight of 477.79 g/mol, XLogP of 5.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-6-chloro-3-(morpholin-4-ylmethyl)-1-phenylindole-2-carboxylate is sourced from PubChem (CID 155376996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).