ethyl 6-bromo-5-hydroxy-4-(morpholin-4-ylmethyl)-2-(phenylsulfanylmethyl)-1-propan-2-ylindole-3-carboxylate;hydrochloride

C26H32BrClN2O4S — CID 67243126

IUPACethyl 6-bromo-5-hydroxy-4-(morpholin-4-ylmethyl)-2-(phenylsulfanylmethyl)-1-propan-2-ylindole-3-carboxylate;hydrochloride
SMILESCCOC(=O)c1c(CSc2ccccc2)n(C(C)C)c2cc(Br)c(O)c(CN3CCOCC3)c12.Cl
InChIInChI=1S/C26H31BrN2O4S.ClH/c1-4-33-26(31)24-22(16-34-18-8-6-5-7-9-18)29(17(2)3)21-14-20(27)25(30)19(23(21)24)15-28-10-12-32-13-11-28;/h5-9,14,17,30H,4,10-13,15-16H2,1-3H3;1H
InChIKeyDUQXZJLFPRISHU-UHFFFAOYSA-N
MW583.98 g/mol
LogP6.41
Rot. Bonds8

About ethyl 6-bromo-5-hydroxy-4-(morpholin-4-ylmethyl)-2-(phenylsulfanylmethyl)-1-propan-2-ylindole-3-carboxylate;hydrochloride

ethyl 6-bromo-5-hydroxy-4-(morpholin-4-ylmethyl)-2-(phenylsulfanylmethyl)-1-propan-2-ylindole-3-carboxylate;hydrochloride (PubChem CID 67243126) has the molecular formula C26H32BrClN2O4S and a molecular weight of 583.98 g/mol. Its IUPAC name is ethyl 6-bromo-5-hydroxy-4-(morpholin-4-ylmethyl)-2-(phenylsulfanylmethyl)-1-propan-2-ylindole-3-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 6-bromo-5-hydroxy-4-(morpholin-4-ylmethyl)-2-(phenylsulfanylmethyl)-1-propan-2-ylindole-3-carboxylate;hydrochloride
PubChem CID67243126
Molecular FormulaC26H32BrClN2O4S
Molecular Weight583.98 g/mol
Exact Mass582.10
IUPAC Nameethyl 6-bromo-5-hydroxy-4-(morpholin-4-ylmethyl)-2-(phenylsulfanylmethyl)-1-propan-2-ylindole-3-carboxylate;hydrochloride
SMILESCCOC(=O)c1c(CSc2ccccc2)n(C(C)C)c2cc(Br)c(O)c(CN3CCOCC3)c12.Cl
InChIInChI=1S/C26H31BrN2O4S.ClH/c1-4-33-26(31)24-22(16-34-18-8-6-5-7-9-18)29(17(2)3)21-14-20(27)25(30)19(23(21)24)15-28-10-12-32-13-11-28;/h5-9,14,17,30H,4,10-13,15-16H2,1-3H3;1H
InChIKeyDUQXZJLFPRISHU-UHFFFAOYSA-N
XLogP6.41
TPSA63.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.98
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromo-5-hydroxy-4-(morpholin-4-ylmethyl)-2-(phenylsulfanylmethyl)-1-propan-2-ylindole-3-carboxylate;hydrochloride?
The IUPAC name of ethyl 6-bromo-5-hydroxy-4-(morpholin-4-ylmethyl)-2-(phenylsulfanylmethyl)-1-propan-2-ylindole-3-carboxylate;hydrochloride (CID 67243126) is ethyl 6-bromo-5-hydroxy-4-(morpholin-4-ylmethyl)-2-(phenylsulfanylmethyl)-1-propan-2-ylindole-3-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 6-bromo-5-hydroxy-4-(morpholin-4-ylmethyl)-2-(phenylsulfanylmethyl)-1-propan-2-ylindole-3-carboxylate;hydrochloride?
The canonical SMILES for ethyl 6-bromo-5-hydroxy-4-(morpholin-4-ylmethyl)-2-(phenylsulfanylmethyl)-1-propan-2-ylindole-3-carboxylate;hydrochloride is CCOC(=O)c1c(CSc2ccccc2)n(C(C)C)c2cc(Br)c(O)c(CN3CCOCC3)c12.Cl.
What is the InChIKey of ethyl 6-bromo-5-hydroxy-4-(morpholin-4-ylmethyl)-2-(phenylsulfanylmethyl)-1-propan-2-ylindole-3-carboxylate;hydrochloride?
The InChIKey is DUQXZJLFPRISHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31BrN2O4S.ClH/c1-4-33-26(31)24-22(16-34-18-8-6-5-7-9-18)29(17(2)3)21-14-20(27)25(30)19(23(21)24)15-28-10-12-32-13-11-28;/h5-9,14,17,30H,4,10-13,15-16H2,1-3H3;1H.
What are the key properties of ethyl 6-bromo-5-hydroxy-4-(morpholin-4-ylmethyl)-2-(phenylsulfanylmethyl)-1-propan-2-ylindole-3-carboxylate;hydrochloride?
ethyl 6-bromo-5-hydroxy-4-(morpholin-4-ylmethyl)-2-(phenylsulfanylmethyl)-1-propan-2-ylindole-3-carboxylate;hydrochloride has a molecular weight of 583.98 g/mol, XLogP of 6.41, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromo-5-hydroxy-4-(morpholin-4-ylmethyl)-2-(phenylsulfanylmethyl)-1-propan-2-ylindole-3-carboxylate;hydrochloride is sourced from PubChem (CID 67243126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).