ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-(piperidin-1-ylmethyl)indole-3-carboxylate

C21H30BrN3O3 — CID 1124444

IUPACethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-(piperidin-1-ylmethyl)indole-3-carboxylate
SMILESCCOC(=O)c1c(CN2CCCCC2)n(C)c2cc(Br)c(O)c(CN(C)C)c12
InChIInChI=1S/C21H30BrN3O3/c1-5-28-21(27)19-17(13-25-9-7-6-8-10-25)24(4)16-11-15(22)20(26)14(18(16)19)12-23(2)3/h11,26H,5-10,12-13H2,1-4H3
InChIKeySNIICYHOLRUPII-UHFFFAOYSA-N
MW452.39 g/mol
LogP3.87
Rot. Bonds6

About ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-(piperidin-1-ylmethyl)indole-3-carboxylate

ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-(piperidin-1-ylmethyl)indole-3-carboxylate (PubChem CID 1124444) has the molecular formula C21H30BrN3O3 and a molecular weight of 452.39 g/mol. Its IUPAC name is ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-(piperidin-1-ylmethyl)indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-(piperidin-1-ylmethyl)indole-3-carboxylate
PubChem CID1124444
Molecular FormulaC21H30BrN3O3
Molecular Weight452.39 g/mol
Exact Mass451.15
IUPAC Nameethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-(piperidin-1-ylmethyl)indole-3-carboxylate
SMILESCCOC(=O)c1c(CN2CCCCC2)n(C)c2cc(Br)c(O)c(CN(C)C)c12
InChIInChI=1S/C21H30BrN3O3/c1-5-28-21(27)19-17(13-25-9-7-6-8-10-25)24(4)16-11-15(22)20(26)14(18(16)19)12-23(2)3/h11,26H,5-10,12-13H2,1-4H3
InChIKeySNIICYHOLRUPII-UHFFFAOYSA-N
XLogP3.87
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.39
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-(piperidin-1-ylmethyl)indole-3-carboxylate?
The IUPAC name of ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-(piperidin-1-ylmethyl)indole-3-carboxylate (CID 1124444) is ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-(piperidin-1-ylmethyl)indole-3-carboxylate.
What is the SMILES notation for ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-(piperidin-1-ylmethyl)indole-3-carboxylate?
The canonical SMILES for ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-(piperidin-1-ylmethyl)indole-3-carboxylate is CCOC(=O)c1c(CN2CCCCC2)n(C)c2cc(Br)c(O)c(CN(C)C)c12.
What is the InChIKey of ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-(piperidin-1-ylmethyl)indole-3-carboxylate?
The InChIKey is SNIICYHOLRUPII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30BrN3O3/c1-5-28-21(27)19-17(13-25-9-7-6-8-10-25)24(4)16-11-15(22)20(26)14(18(16)19)12-23(2)3/h11,26H,5-10,12-13H2,1-4H3.
What are the key properties of ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-(piperidin-1-ylmethyl)indole-3-carboxylate?
ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-(piperidin-1-ylmethyl)indole-3-carboxylate has a molecular weight of 452.39 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-(piperidin-1-ylmethyl)indole-3-carboxylate is sourced from PubChem (CID 1124444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).