ethyl 2-(1-adamantylsulfinylmethyl)-6-bromo-5-hydroxy-1-methyl-4-(morpholin-4-ylmethyl)indole-3-carboxylate

C28H37BrN2O5S — CID 59820760

IUPACethyl 2-(1-adamantylsulfinylmethyl)-6-bromo-5-hydroxy-1-methyl-4-(morpholin-4-ylmethyl)indole-3-carboxylate
SMILESCCOC(=O)c1c(CS(=O)C23CC4CC(CC(C4)C2)C3)n(C)c2cc(Br)c(O)c(CN3CCOCC3)c12
InChIInChI=1S/C28H37BrN2O5S/c1-3-36-27(33)25-23(16-37(34)28-12-17-8-18(13-28)10-19(9-17)14-28)30(2)22-11-21(29)26(32)20(24(22)25)15-31-4-6-35-7-5-31/h11,17-19,32H,3-10,12-16H2,1-2H3
InChIKeyKJFQRDTZTMBBFA-UHFFFAOYSA-N
MW593.58 g/mol
LogP4.87
Rot. Bonds7

About ethyl 2-(1-adamantylsulfinylmethyl)-6-bromo-5-hydroxy-1-methyl-4-(morpholin-4-ylmethyl)indole-3-carboxylate

ethyl 2-(1-adamantylsulfinylmethyl)-6-bromo-5-hydroxy-1-methyl-4-(morpholin-4-ylmethyl)indole-3-carboxylate (PubChem CID 59820760) has the molecular formula C28H37BrN2O5S and a molecular weight of 593.58 g/mol. Its IUPAC name is ethyl 2-(1-adamantylsulfinylmethyl)-6-bromo-5-hydroxy-1-methyl-4-(morpholin-4-ylmethyl)indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(1-adamantylsulfinylmethyl)-6-bromo-5-hydroxy-1-methyl-4-(morpholin-4-ylmethyl)indole-3-carboxylate
PubChem CID59820760
Molecular FormulaC28H37BrN2O5S
Molecular Weight593.58 g/mol
Exact Mass592.16
IUPAC Nameethyl 2-(1-adamantylsulfinylmethyl)-6-bromo-5-hydroxy-1-methyl-4-(morpholin-4-ylmethyl)indole-3-carboxylate
SMILESCCOC(=O)c1c(CS(=O)C23CC4CC(CC(C4)C2)C3)n(C)c2cc(Br)c(O)c(CN3CCOCC3)c12
InChIInChI=1S/C28H37BrN2O5S/c1-3-36-27(33)25-23(16-37(34)28-12-17-8-18(13-28)10-19(9-17)14-28)30(2)22-11-21(29)26(32)20(24(22)25)15-31-4-6-35-7-5-31/h11,17-19,32H,3-10,12-16H2,1-2H3
InChIKeyKJFQRDTZTMBBFA-UHFFFAOYSA-N
XLogP4.87
TPSA81.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.58
LogP ≤ 54.87
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 2-(1-adamantylsulfinylmethyl)-6-bromo-5-hydroxy-1-methyl-4-(morpholin-4-ylmethyl)indole-3-carboxylate?
The IUPAC name of ethyl 2-(1-adamantylsulfinylmethyl)-6-bromo-5-hydroxy-1-methyl-4-(morpholin-4-ylmethyl)indole-3-carboxylate (CID 59820760) is ethyl 2-(1-adamantylsulfinylmethyl)-6-bromo-5-hydroxy-1-methyl-4-(morpholin-4-ylmethyl)indole-3-carboxylate.
What is the SMILES notation for ethyl 2-(1-adamantylsulfinylmethyl)-6-bromo-5-hydroxy-1-methyl-4-(morpholin-4-ylmethyl)indole-3-carboxylate?
The canonical SMILES for ethyl 2-(1-adamantylsulfinylmethyl)-6-bromo-5-hydroxy-1-methyl-4-(morpholin-4-ylmethyl)indole-3-carboxylate is CCOC(=O)c1c(CS(=O)C23CC4CC(CC(C4)C2)C3)n(C)c2cc(Br)c(O)c(CN3CCOCC3)c12.
What is the InChIKey of ethyl 2-(1-adamantylsulfinylmethyl)-6-bromo-5-hydroxy-1-methyl-4-(morpholin-4-ylmethyl)indole-3-carboxylate?
The InChIKey is KJFQRDTZTMBBFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37BrN2O5S/c1-3-36-27(33)25-23(16-37(34)28-12-17-8-18(13-28)10-19(9-17)14-28)30(2)22-11-21(29)26(32)20(24(22)25)15-31-4-6-35-7-5-31/h11,17-19,32H,3-10,12-16H2,1-2H3.
What are the key properties of ethyl 2-(1-adamantylsulfinylmethyl)-6-bromo-5-hydroxy-1-methyl-4-(morpholin-4-ylmethyl)indole-3-carboxylate?
ethyl 2-(1-adamantylsulfinylmethyl)-6-bromo-5-hydroxy-1-methyl-4-(morpholin-4-ylmethyl)indole-3-carboxylate has a molecular weight of 593.58 g/mol, XLogP of 4.87, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-adamantylsulfinylmethyl)-6-bromo-5-hydroxy-1-methyl-4-(morpholin-4-ylmethyl)indole-3-carboxylate is sourced from PubChem (CID 59820760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).