ethyl 6-bromo-2-[(3-chloro-4-fluorophenyl)sulfanylmethyl]-5-hydroxy-1-methyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate;hydrochloride

C25H28BrCl2FN2O3S — CID 67243219

IUPACethyl 6-bromo-2-[(3-chloro-4-fluorophenyl)sulfanylmethyl]-5-hydroxy-1-methyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate;hydrochloride
SMILESCCOC(=O)c1c(CSc2ccc(F)c(Cl)c2)n(C)c2cc(Br)c(O)c(CN3CCCCC3)c12.Cl
InChIInChI=1S/C25H27BrClFN2O3S.ClH/c1-3-33-25(32)23-21(14-34-15-7-8-19(28)18(27)11-15)29(2)20-12-17(26)24(31)16(22(20)23)13-30-9-5-4-6-10-30;/h7-8,11-12,31H,3-6,9-10,13-14H2,1-2H3;1H
InChIKeyDABJJOCFSXWPAW-UHFFFAOYSA-N
MW606.39 g/mol
LogP7.32
Rot. Bonds7

About ethyl 6-bromo-2-[(3-chloro-4-fluorophenyl)sulfanylmethyl]-5-hydroxy-1-methyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate;hydrochloride

ethyl 6-bromo-2-[(3-chloro-4-fluorophenyl)sulfanylmethyl]-5-hydroxy-1-methyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate;hydrochloride (PubChem CID 67243219) has the molecular formula C25H28BrCl2FN2O3S and a molecular weight of 606.39 g/mol. Its IUPAC name is ethyl 6-bromo-2-[(3-chloro-4-fluorophenyl)sulfanylmethyl]-5-hydroxy-1-methyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 6-bromo-2-[(3-chloro-4-fluorophenyl)sulfanylmethyl]-5-hydroxy-1-methyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate;hydrochloride
PubChem CID67243219
Molecular FormulaC25H28BrCl2FN2O3S
Molecular Weight606.39 g/mol
Exact Mass604.04
IUPAC Nameethyl 6-bromo-2-[(3-chloro-4-fluorophenyl)sulfanylmethyl]-5-hydroxy-1-methyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate;hydrochloride
SMILESCCOC(=O)c1c(CSc2ccc(F)c(Cl)c2)n(C)c2cc(Br)c(O)c(CN3CCCCC3)c12.Cl
InChIInChI=1S/C25H27BrClFN2O3S.ClH/c1-3-33-25(32)23-21(14-34-15-7-8-19(28)18(27)11-15)29(2)20-12-17(26)24(31)16(22(20)23)13-30-9-5-4-6-10-30;/h7-8,11-12,31H,3-6,9-10,13-14H2,1-2H3;1H
InChIKeyDABJJOCFSXWPAW-UHFFFAOYSA-N
XLogP7.32
TPSA54.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.39
LogP ≤ 57.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze ethyl 6-bromo-2-[(3-chloro-4-fluorophenyl)sulfanylmethyl]-5-hydroxy-1-methyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate;hydrochloride 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-2-[(3-chloro-4-fluorophenyl)sulfanylmethyl]-5-hydroxy-1-methyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate;hydrochloride?
The IUPAC name of ethyl 6-bromo-2-[(3-chloro-4-fluorophenyl)sulfanylmethyl]-5-hydroxy-1-methyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate;hydrochloride (CID 67243219) is ethyl 6-bromo-2-[(3-chloro-4-fluorophenyl)sulfanylmethyl]-5-hydroxy-1-methyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 6-bromo-2-[(3-chloro-4-fluorophenyl)sulfanylmethyl]-5-hydroxy-1-methyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate;hydrochloride?
The canonical SMILES for ethyl 6-bromo-2-[(3-chloro-4-fluorophenyl)sulfanylmethyl]-5-hydroxy-1-methyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate;hydrochloride is CCOC(=O)c1c(CSc2ccc(F)c(Cl)c2)n(C)c2cc(Br)c(O)c(CN3CCCCC3)c12.Cl.
What is the InChIKey of ethyl 6-bromo-2-[(3-chloro-4-fluorophenyl)sulfanylmethyl]-5-hydroxy-1-methyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate;hydrochloride?
The InChIKey is DABJJOCFSXWPAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrClFN2O3S.ClH/c1-3-33-25(32)23-21(14-34-15-7-8-19(28)18(27)11-15)29(2)20-12-17(26)24(31)16(22(20)23)13-30-9-5-4-6-10-30;/h7-8,11-12,31H,3-6,9-10,13-14H2,1-2H3;1H.
What are the key properties of ethyl 6-bromo-2-[(3-chloro-4-fluorophenyl)sulfanylmethyl]-5-hydroxy-1-methyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate;hydrochloride?
ethyl 6-bromo-2-[(3-chloro-4-fluorophenyl)sulfanylmethyl]-5-hydroxy-1-methyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate;hydrochloride has a molecular weight of 606.39 g/mol, XLogP of 7.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromo-2-[(3-chloro-4-fluorophenyl)sulfanylmethyl]-5-hydroxy-1-methyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate;hydrochloride is sourced from PubChem (CID 67243219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).