ethyl 5-acetyloxy-6-bromo-2-[[2-(diethylamino)ethylamino]methyl]-1-methylindole-3-carboxylate

C21H30BrN3O4 — CID 3903812

IUPACethyl 5-acetyloxy-6-bromo-2-[[2-(diethylamino)ethylamino]methyl]-1-methylindole-3-carboxylate
SMILESCCOC(=O)c1c(CNCCN(CC)CC)n(C)c2cc(Br)c(OC(C)=O)cc12
InChIInChI=1S/C21H30BrN3O4/c1-6-25(7-2)10-9-23-13-18-20(21(27)28-8-3)15-11-19(29-14(4)26)16(22)12-17(15)24(18)5/h11-12,23H,6-10,13H2,1-5H3
InChIKeySWFNHKJRGNXYSZ-UHFFFAOYSA-N
MW468.39 g/mol
LogP3.47
Rot. Bonds10

About ethyl 5-acetyloxy-6-bromo-2-[[2-(diethylamino)ethylamino]methyl]-1-methylindole-3-carboxylate

ethyl 5-acetyloxy-6-bromo-2-[[2-(diethylamino)ethylamino]methyl]-1-methylindole-3-carboxylate (PubChem CID 3903812) has the molecular formula C21H30BrN3O4 and a molecular weight of 468.39 g/mol. Its IUPAC name is ethyl 5-acetyloxy-6-bromo-2-[[2-(diethylamino)ethylamino]methyl]-1-methylindole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyloxy-6-bromo-2-[[2-(diethylamino)ethylamino]methyl]-1-methylindole-3-carboxylate
PubChem CID3903812
Molecular FormulaC21H30BrN3O4
Molecular Weight468.39 g/mol
Exact Mass467.14
IUPAC Nameethyl 5-acetyloxy-6-bromo-2-[[2-(diethylamino)ethylamino]methyl]-1-methylindole-3-carboxylate
SMILESCCOC(=O)c1c(CNCCN(CC)CC)n(C)c2cc(Br)c(OC(C)=O)cc12
InChIInChI=1S/C21H30BrN3O4/c1-6-25(7-2)10-9-23-13-18-20(21(27)28-8-3)15-11-19(29-14(4)26)16(22)12-17(15)24(18)5/h11-12,23H,6-10,13H2,1-5H3
InChIKeySWFNHKJRGNXYSZ-UHFFFAOYSA-N
XLogP3.47
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.39
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyloxy-6-bromo-2-[[2-(diethylamino)ethylamino]methyl]-1-methylindole-3-carboxylate?
The IUPAC name of ethyl 5-acetyloxy-6-bromo-2-[[2-(diethylamino)ethylamino]methyl]-1-methylindole-3-carboxylate (CID 3903812) is ethyl 5-acetyloxy-6-bromo-2-[[2-(diethylamino)ethylamino]methyl]-1-methylindole-3-carboxylate.
What is the SMILES notation for ethyl 5-acetyloxy-6-bromo-2-[[2-(diethylamino)ethylamino]methyl]-1-methylindole-3-carboxylate?
The canonical SMILES for ethyl 5-acetyloxy-6-bromo-2-[[2-(diethylamino)ethylamino]methyl]-1-methylindole-3-carboxylate is CCOC(=O)c1c(CNCCN(CC)CC)n(C)c2cc(Br)c(OC(C)=O)cc12.
What is the InChIKey of ethyl 5-acetyloxy-6-bromo-2-[[2-(diethylamino)ethylamino]methyl]-1-methylindole-3-carboxylate?
The InChIKey is SWFNHKJRGNXYSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30BrN3O4/c1-6-25(7-2)10-9-23-13-18-20(21(27)28-8-3)15-11-19(29-14(4)26)16(22)12-17(15)24(18)5/h11-12,23H,6-10,13H2,1-5H3.
What are the key properties of ethyl 5-acetyloxy-6-bromo-2-[[2-(diethylamino)ethylamino]methyl]-1-methylindole-3-carboxylate?
ethyl 5-acetyloxy-6-bromo-2-[[2-(diethylamino)ethylamino]methyl]-1-methylindole-3-carboxylate has a molecular weight of 468.39 g/mol, XLogP of 3.47, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyloxy-6-bromo-2-[[2-(diethylamino)ethylamino]methyl]-1-methylindole-3-carboxylate is sourced from PubChem (CID 3903812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).