ethyl 6-bromo-5-hydroxy-1-methyl-2-[(2-methylphenyl)-sulfinylmethyl]-4-(morpholin-4-ylmethyl)indole-3-carboxylate

C25H27BrN2O5S — CID 87322423

IUPACethyl 6-bromo-5-hydroxy-1-methyl-2-[(2-methylphenyl)-sulfinylmethyl]-4-(morpholin-4-ylmethyl)indole-3-carboxylate
SMILESCCOC(=O)c1c(C(=S=O)c2ccccc2C)n(C)c2cc(Br)c(O)c(CN3CCOCC3)c12
InChIInChI=1S/C25H27BrN2O5S/c1-4-33-25(30)21-20-17(14-28-9-11-32-12-10-28)23(29)18(26)13-19(20)27(3)22(21)24(34-31)16-8-6-5-7-15(16)2/h5-8,13,29H,4,9-12,14H2,1-3H3
InChIKeyOSOSKKXMDLDORO-UHFFFAOYSA-N
MW547.47 g/mol
LogP3.75
Rot. Bonds6

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

ethyl 6-bromo-5-hydroxy-1-methyl-2-[(2-methylphenyl)-sulfinylmethyl]-4-(morpholin-4-ylmethyl)indole-3-carboxylate (PubChem CID 87322423) has the molecular formula C25H27BrN2O5S and a molecular weight of 547.47 g/mol. Its IUPAC name is ethyl 6-bromo-5-hydroxy-1-methyl-2-[(2-methylphenyl)-sulfinylmethyl]-4-(morpholin-4-ylmethyl)indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-bromo-5-hydroxy-1-methyl-2-[(2-methylphenyl)-sulfinylmethyl]-4-(morpholin-4-ylmethyl)indole-3-carboxylate
PubChem CID87322423
Molecular FormulaC25H27BrN2O5S
Molecular Weight547.47 g/mol
Exact Mass546.08
IUPAC Nameethyl 6-bromo-5-hydroxy-1-methyl-2-[(2-methylphenyl)-sulfinylmethyl]-4-(morpholin-4-ylmethyl)indole-3-carboxylate
SMILESCCOC(=O)c1c(C(=S=O)c2ccccc2C)n(C)c2cc(Br)c(O)c(CN3CCOCC3)c12
InChIInChI=1S/C25H27BrN2O5S/c1-4-33-25(30)21-20-17(14-28-9-11-32-12-10-28)23(29)18(26)13-19(20)27(3)22(21)24(34-31)16-8-6-5-7-15(16)2/h5-8,13,29H,4,9-12,14H2,1-3H3
InChIKeyOSOSKKXMDLDORO-UHFFFAOYSA-N
XLogP3.75
TPSA81.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.47
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromo-5-hydroxy-1-methyl-2-[(2-methylphenyl)-sulfinylmethyl]-4-(morpholin-4-ylmethyl)indole-3-carboxylate?
The IUPAC name of ethyl 6-bromo-5-hydroxy-1-methyl-2-[(2-methylphenyl)-sulfinylmethyl]-4-(morpholin-4-ylmethyl)indole-3-carboxylate (CID 87322423) is ethyl 6-bromo-5-hydroxy-1-methyl-2-[(2-methylphenyl)-sulfinylmethyl]-4-(morpholin-4-ylmethyl)indole-3-carboxylate.
What is the SMILES notation for ethyl 6-bromo-5-hydroxy-1-methyl-2-[(2-methylphenyl)-sulfinylmethyl]-4-(morpholin-4-ylmethyl)indole-3-carboxylate?
The canonical SMILES for ethyl 6-bromo-5-hydroxy-1-methyl-2-[(2-methylphenyl)-sulfinylmethyl]-4-(morpholin-4-ylmethyl)indole-3-carboxylate is CCOC(=O)c1c(C(=S=O)c2ccccc2C)n(C)c2cc(Br)c(O)c(CN3CCOCC3)c12.
What is the InChIKey of ethyl 6-bromo-5-hydroxy-1-methyl-2-[(2-methylphenyl)-sulfinylmethyl]-4-(morpholin-4-ylmethyl)indole-3-carboxylate?
The InChIKey is OSOSKKXMDLDORO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrN2O5S/c1-4-33-25(30)21-20-17(14-28-9-11-32-12-10-28)23(29)18(26)13-19(20)27(3)22(21)24(34-31)16-8-6-5-7-15(16)2/h5-8,13,29H,4,9-12,14H2,1-3H3.
What are the key properties of ethyl 6-bromo-5-hydroxy-1-methyl-2-[(2-methylphenyl)-sulfinylmethyl]-4-(morpholin-4-ylmethyl)indole-3-carboxylate?
ethyl 6-bromo-5-hydroxy-1-methyl-2-[(2-methylphenyl)-sulfinylmethyl]-4-(morpholin-4-ylmethyl)indole-3-carboxylate has a molecular weight of 547.47 g/mol, XLogP of 3.75, 6 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-1-methyl-2-[(2-methylphenyl)-sulfinylmethyl]-4-(morpholin-4-ylmethyl)indole-3-carboxylate is sourced from PubChem (CID 87322423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).