ethyl 6-bromo-1-cyclopropyl-2-[ethylsulfanyl(phenyl)methyl]-5-hydroxy-4-(morpholin-4-ylmethyl)indole-3-carboxylate

C28H33BrN2O4S — CID 67242283

IUPACethyl 6-bromo-1-cyclopropyl-2-[ethylsulfanyl(phenyl)methyl]-5-hydroxy-4-(morpholin-4-ylmethyl)indole-3-carboxylate
SMILESCCOC(=O)c1c(C(SCC)c2ccccc2)n(C2CC2)c2cc(Br)c(O)c(CN3CCOCC3)c12
InChIInChI=1S/C28H33BrN2O4S/c1-3-35-28(33)24-23-20(17-30-12-14-34-15-13-30)26(32)21(29)16-22(23)31(19-10-11-19)25(24)27(36-4-2)18-8-6-5-7-9-18/h5-9,16,19,27,32H,3-4,10-15,17H2,1-2H3
InChIKeyVQOZHDAQFSYZLB-UHFFFAOYSA-N
MW573.55 g/mol
LogP6.30
Rot. Bonds9

About ethyl 6-bromo-1-cyclopropyl-2-[ethylsulfanyl(phenyl)methyl]-5-hydroxy-4-(morpholin-4-ylmethyl)indole-3-carboxylate

ethyl 6-bromo-1-cyclopropyl-2-[ethylsulfanyl(phenyl)methyl]-5-hydroxy-4-(morpholin-4-ylmethyl)indole-3-carboxylate (PubChem CID 67242283) has the molecular formula C28H33BrN2O4S and a molecular weight of 573.55 g/mol. Its IUPAC name is ethyl 6-bromo-1-cyclopropyl-2-[ethylsulfanyl(phenyl)methyl]-5-hydroxy-4-(morpholin-4-ylmethyl)indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-bromo-1-cyclopropyl-2-[ethylsulfanyl(phenyl)methyl]-5-hydroxy-4-(morpholin-4-ylmethyl)indole-3-carboxylate
PubChem CID67242283
Molecular FormulaC28H33BrN2O4S
Molecular Weight573.55 g/mol
Exact Mass572.13
IUPAC Nameethyl 6-bromo-1-cyclopropyl-2-[ethylsulfanyl(phenyl)methyl]-5-hydroxy-4-(morpholin-4-ylmethyl)indole-3-carboxylate
SMILESCCOC(=O)c1c(C(SCC)c2ccccc2)n(C2CC2)c2cc(Br)c(O)c(CN3CCOCC3)c12
InChIInChI=1S/C28H33BrN2O4S/c1-3-35-28(33)24-23-20(17-30-12-14-34-15-13-30)26(32)21(29)16-22(23)31(19-10-11-19)25(24)27(36-4-2)18-8-6-5-7-9-18/h5-9,16,19,27,32H,3-4,10-15,17H2,1-2H3
InChIKeyVQOZHDAQFSYZLB-UHFFFAOYSA-N
XLogP6.30
TPSA63.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.55
LogP ≤ 56.30
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-1-cyclopropyl-2-[ethylsulfanyl(phenyl)methyl]-5-hydroxy-4-(morpholin-4-ylmethyl)indole-3-carboxylate?
The IUPAC name of ethyl 6-bromo-1-cyclopropyl-2-[ethylsulfanyl(phenyl)methyl]-5-hydroxy-4-(morpholin-4-ylmethyl)indole-3-carboxylate (CID 67242283) is ethyl 6-bromo-1-cyclopropyl-2-[ethylsulfanyl(phenyl)methyl]-5-hydroxy-4-(morpholin-4-ylmethyl)indole-3-carboxylate.
What is the SMILES notation for ethyl 6-bromo-1-cyclopropyl-2-[ethylsulfanyl(phenyl)methyl]-5-hydroxy-4-(morpholin-4-ylmethyl)indole-3-carboxylate?
The canonical SMILES for ethyl 6-bromo-1-cyclopropyl-2-[ethylsulfanyl(phenyl)methyl]-5-hydroxy-4-(morpholin-4-ylmethyl)indole-3-carboxylate is CCOC(=O)c1c(C(SCC)c2ccccc2)n(C2CC2)c2cc(Br)c(O)c(CN3CCOCC3)c12.
What is the InChIKey of ethyl 6-bromo-1-cyclopropyl-2-[ethylsulfanyl(phenyl)methyl]-5-hydroxy-4-(morpholin-4-ylmethyl)indole-3-carboxylate?
The InChIKey is VQOZHDAQFSYZLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33BrN2O4S/c1-3-35-28(33)24-23-20(17-30-12-14-34-15-13-30)26(32)21(29)16-22(23)31(19-10-11-19)25(24)27(36-4-2)18-8-6-5-7-9-18/h5-9,16,19,27,32H,3-4,10-15,17H2,1-2H3.
What are the key properties of ethyl 6-bromo-1-cyclopropyl-2-[ethylsulfanyl(phenyl)methyl]-5-hydroxy-4-(morpholin-4-ylmethyl)indole-3-carboxylate?
ethyl 6-bromo-1-cyclopropyl-2-[ethylsulfanyl(phenyl)methyl]-5-hydroxy-4-(morpholin-4-ylmethyl)indole-3-carboxylate has a molecular weight of 573.55 g/mol, XLogP of 6.30, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromo-1-cyclopropyl-2-[ethylsulfanyl(phenyl)methyl]-5-hydroxy-4-(morpholin-4-ylmethyl)indole-3-carboxylate is sourced from PubChem (CID 67242283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).