ethyl 6-bromo-2-[(4-ethoxycarbonyl-4-phenylpiperidin-1-yl)methyl]-5-hydroxy-1-phenylindole-3-carboxylate;hydrochloride

C32H34BrClN2O5 — CID 90484979

IUPACethyl 6-bromo-2-[(4-ethoxycarbonyl-4-phenylpiperidin-1-yl)methyl]-5-hydroxy-1-phenylindole-3-carboxylate;hydrochloride
SMILESCCOC(=O)c1c(CN2CCC(C(=O)OCC)(c3ccccc3)CC2)n(-c2ccccc2)c2cc(Br)c(O)cc12.Cl
InChIInChI=1S/C32H33BrN2O5.ClH/c1-3-39-30(37)29-24-19-28(36)25(33)20-26(24)35(23-13-9-6-10-14-23)27(29)21-34-17-15-32(16-18-34,31(38)40-4-2)22-11-7-5-8-12-22;/h5-14,19-20,36H,3-4,15-18,21H2,1-2H3;1H
InChIKeyZHDXLSPDEDAVRR-UHFFFAOYSA-N
MW641.99 g/mol
LogP6.79
Rot. Bonds8

About ethyl 6-bromo-2-[(4-ethoxycarbonyl-4-phenylpiperidin-1-yl)methyl]-5-hydroxy-1-phenylindole-3-carboxylate;hydrochloride

ethyl 6-bromo-2-[(4-ethoxycarbonyl-4-phenylpiperidin-1-yl)methyl]-5-hydroxy-1-phenylindole-3-carboxylate;hydrochloride (PubChem CID 90484979) has the molecular formula C32H34BrClN2O5 and a molecular weight of 641.99 g/mol. Its IUPAC name is ethyl 6-bromo-2-[(4-ethoxycarbonyl-4-phenylpiperidin-1-yl)methyl]-5-hydroxy-1-phenylindole-3-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 6-bromo-2-[(4-ethoxycarbonyl-4-phenylpiperidin-1-yl)methyl]-5-hydroxy-1-phenylindole-3-carboxylate;hydrochloride
PubChem CID90484979
Molecular FormulaC32H34BrClN2O5
Molecular Weight641.99 g/mol
Exact Mass640.13
IUPAC Nameethyl 6-bromo-2-[(4-ethoxycarbonyl-4-phenylpiperidin-1-yl)methyl]-5-hydroxy-1-phenylindole-3-carboxylate;hydrochloride
SMILESCCOC(=O)c1c(CN2CCC(C(=O)OCC)(c3ccccc3)CC2)n(-c2ccccc2)c2cc(Br)c(O)cc12.Cl
InChIInChI=1S/C32H33BrN2O5.ClH/c1-3-39-30(37)29-24-19-28(36)25(33)20-26(24)35(23-13-9-6-10-14-23)27(29)21-34-17-15-32(16-18-34,31(38)40-4-2)22-11-7-5-8-12-22;/h5-14,19-20,36H,3-4,15-18,21H2,1-2H3;1H
InChIKeyZHDXLSPDEDAVRR-UHFFFAOYSA-N
XLogP6.79
TPSA81.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.99
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 6-bromo-2-[(4-ethoxycarbonyl-4-phenylpiperidin-1-yl)methyl]-5-hydroxy-1-phenylindole-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-[(4-ethoxycarbonyl-4-phenylpiperidin-1-yl)methyl]-5-hydroxy-1-phenylindole-3-carboxylate;hydrochloride?
The IUPAC name of ethyl 6-bromo-2-[(4-ethoxycarbonyl-4-phenylpiperidin-1-yl)methyl]-5-hydroxy-1-phenylindole-3-carboxylate;hydrochloride (CID 90484979) is ethyl 6-bromo-2-[(4-ethoxycarbonyl-4-phenylpiperidin-1-yl)methyl]-5-hydroxy-1-phenylindole-3-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 6-bromo-2-[(4-ethoxycarbonyl-4-phenylpiperidin-1-yl)methyl]-5-hydroxy-1-phenylindole-3-carboxylate;hydrochloride?
The canonical SMILES for ethyl 6-bromo-2-[(4-ethoxycarbonyl-4-phenylpiperidin-1-yl)methyl]-5-hydroxy-1-phenylindole-3-carboxylate;hydrochloride is CCOC(=O)c1c(CN2CCC(C(=O)OCC)(c3ccccc3)CC2)n(-c2ccccc2)c2cc(Br)c(O)cc12.Cl.
What is the InChIKey of ethyl 6-bromo-2-[(4-ethoxycarbonyl-4-phenylpiperidin-1-yl)methyl]-5-hydroxy-1-phenylindole-3-carboxylate;hydrochloride?
The InChIKey is ZHDXLSPDEDAVRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33BrN2O5.ClH/c1-3-39-30(37)29-24-19-28(36)25(33)20-26(24)35(23-13-9-6-10-14-23)27(29)21-34-17-15-32(16-18-34,31(38)40-4-2)22-11-7-5-8-12-22;/h5-14,19-20,36H,3-4,15-18,21H2,1-2H3;1H.
What are the key properties of ethyl 6-bromo-2-[(4-ethoxycarbonyl-4-phenylpiperidin-1-yl)methyl]-5-hydroxy-1-phenylindole-3-carboxylate;hydrochloride?
ethyl 6-bromo-2-[(4-ethoxycarbonyl-4-phenylpiperidin-1-yl)methyl]-5-hydroxy-1-phenylindole-3-carboxylate;hydrochloride has a molecular weight of 641.99 g/mol, XLogP of 6.79, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromo-2-[(4-ethoxycarbonyl-4-phenylpiperidin-1-yl)methyl]-5-hydroxy-1-phenylindole-3-carboxylate;hydrochloride is sourced from PubChem (CID 90484979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).