methyl 4-(1,2,5-trimethylindol-3-yl)butanoate

C16H21NO2 — CID 170946702

IUPACmethyl 4-(1,2,5-trimethylindol-3-yl)butanoate
SMILESCOC(=O)CCCc1c(C)n(C)c2ccc(C)cc12
InChIInChI=1S/C16H21NO2/c1-11-8-9-15-14(10-11)13(12(2)17(15)3)6-5-7-16(18)19-4/h8-10H,5-7H2,1-4H3
InChIKeyYKOMSCMIUQRELA-UHFFFAOYSA-N
MW259.35 g/mol
LogP3.29
Rot. Bonds4

About methyl 4-(1,2,5-trimethylindol-3-yl)butanoate

methyl 4-(1,2,5-trimethylindol-3-yl)butanoate (PubChem CID 170946702) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is methyl 4-(1,2,5-trimethylindol-3-yl)butanoate.

Molecular Properties

Compound Namemethyl 4-(1,2,5-trimethylindol-3-yl)butanoate
PubChem CID170946702
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Namemethyl 4-(1,2,5-trimethylindol-3-yl)butanoate
SMILESCOC(=O)CCCc1c(C)n(C)c2ccc(C)cc12
InChIInChI=1S/C16H21NO2/c1-11-8-9-15-14(10-11)13(12(2)17(15)3)6-5-7-16(18)19-4/h8-10H,5-7H2,1-4H3
InChIKeyYKOMSCMIUQRELA-UHFFFAOYSA-N
XLogP3.29
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(1,2,5-trimethylindol-3-yl)butanoate?
The IUPAC name of methyl 4-(1,2,5-trimethylindol-3-yl)butanoate (CID 170946702) is methyl 4-(1,2,5-trimethylindol-3-yl)butanoate.
What is the SMILES notation for methyl 4-(1,2,5-trimethylindol-3-yl)butanoate?
The canonical SMILES for methyl 4-(1,2,5-trimethylindol-3-yl)butanoate is COC(=O)CCCc1c(C)n(C)c2ccc(C)cc12.
What is the InChIKey of methyl 4-(1,2,5-trimethylindol-3-yl)butanoate?
The InChIKey is YKOMSCMIUQRELA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-11-8-9-15-14(10-11)13(12(2)17(15)3)6-5-7-16(18)19-4/h8-10H,5-7H2,1-4H3.
What are the key properties of methyl 4-(1,2,5-trimethylindol-3-yl)butanoate?
methyl 4-(1,2,5-trimethylindol-3-yl)butanoate has a molecular weight of 259.35 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1,2,5-trimethylindol-3-yl)butanoate is sourced from PubChem (CID 170946702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).