ethyl 5-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-6-yl]oxypentanoate

C25H30N2O4 — CID 10645914

IUPACethyl 5-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-6-yl]oxypentanoate
SMILESCCOC(=O)CCCCOc1ccc2c(CC(N)=O)c(C)n(Cc3ccccc3)c2c1
InChIInChI=1S/C25H30N2O4/c1-3-30-25(29)11-7-8-14-31-20-12-13-21-22(16-24(26)28)18(2)27(23(21)15-20)17-19-9-5-4-6-10-19/h4-6,9-10,12-13,15H,3,7-8,11,14,16-17H2,1-2H3,(H2,26,28)
InChIKeyHMGIRINHBSOIHC-UHFFFAOYSA-N
MW422.53 g/mol
LogP4.14
Rot. Bonds11

About ethyl 5-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-6-yl]oxypentanoate

ethyl 5-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-6-yl]oxypentanoate (PubChem CID 10645914) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is ethyl 5-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-6-yl]oxypentanoate.

Molecular Properties

Compound Nameethyl 5-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-6-yl]oxypentanoate
PubChem CID10645914
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Nameethyl 5-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-6-yl]oxypentanoate
SMILESCCOC(=O)CCCCOc1ccc2c(CC(N)=O)c(C)n(Cc3ccccc3)c2c1
InChIInChI=1S/C25H30N2O4/c1-3-30-25(29)11-7-8-14-31-20-12-13-21-22(16-24(26)28)18(2)27(23(21)15-20)17-19-9-5-4-6-10-19/h4-6,9-10,12-13,15H,3,7-8,11,14,16-17H2,1-2H3,(H2,26,28)
InChIKeyHMGIRINHBSOIHC-UHFFFAOYSA-N
XLogP4.14
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-6-yl]oxypentanoate?
The IUPAC name of ethyl 5-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-6-yl]oxypentanoate (CID 10645914) is ethyl 5-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-6-yl]oxypentanoate.
What is the SMILES notation for ethyl 5-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-6-yl]oxypentanoate?
The canonical SMILES for ethyl 5-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-6-yl]oxypentanoate is CCOC(=O)CCCCOc1ccc2c(CC(N)=O)c(C)n(Cc3ccccc3)c2c1.
What is the InChIKey of ethyl 5-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-6-yl]oxypentanoate?
The InChIKey is HMGIRINHBSOIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-3-30-25(29)11-7-8-14-31-20-12-13-21-22(16-24(26)28)18(2)27(23(21)15-20)17-19-9-5-4-6-10-19/h4-6,9-10,12-13,15H,3,7-8,11,14,16-17H2,1-2H3,(H2,26,28).
What are the key properties of ethyl 5-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-6-yl]oxypentanoate?
ethyl 5-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-6-yl]oxypentanoate has a molecular weight of 422.53 g/mol, XLogP of 4.14, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-6-yl]oxypentanoate is sourced from PubChem (CID 10645914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).