methyl 4-(2-methyl-1H-indol-3-yl)butanoate

C14H17NO2 — CID 10609557

IUPACmethyl 4-(2-methyl-1H-indol-3-yl)butanoate
SMILESCOC(=O)CCCc1c(C)[nH]c2ccccc12
InChIInChI=1S/C14H17NO2/c1-10-11(7-5-9-14(16)17-2)12-6-3-4-8-13(12)15-10/h3-4,6,8,15H,5,7,9H2,1-2H3
InChIKeyFBUHCXWLMXOUHN-UHFFFAOYSA-N
MW231.29 g/mol
LogP2.97
Rot. Bonds4

About methyl 4-(2-methyl-1H-indol-3-yl)butanoate

methyl 4-(2-methyl-1H-indol-3-yl)butanoate (PubChem CID 10609557) has the molecular formula C14H17NO2 and a molecular weight of 231.29 g/mol. Its IUPAC name is methyl 4-(2-methyl-1H-indol-3-yl)butanoate.

Molecular Properties

Compound Namemethyl 4-(2-methyl-1H-indol-3-yl)butanoate
PubChem CID10609557
Molecular FormulaC14H17NO2
Molecular Weight231.29 g/mol
Exact Mass231.13
IUPAC Namemethyl 4-(2-methyl-1H-indol-3-yl)butanoate
SMILESCOC(=O)CCCc1c(C)[nH]c2ccccc12
InChIInChI=1S/C14H17NO2/c1-10-11(7-5-9-14(16)17-2)12-6-3-4-8-13(12)15-10/h3-4,6,8,15H,5,7,9H2,1-2H3
InChIKeyFBUHCXWLMXOUHN-UHFFFAOYSA-N
XLogP2.97
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(4-methoxy-4-oxobutyl)-1H-indole-2-carboxylate
CID 68579658
5-(2-methyl-1H-indol-3-yl)pentan-2-one
CID 116927762
methyl 4-[2-(trifluoromethyl)-1H-indol-3-yl]butanoate
CID 101463365
N'-methyl-4-(2-methyl-1H-indol-3-yl)butanehydrazide
CID 116846510
2-(2-methyl-1H-indol-3-yl)ethylcarbamic acid
CID 115171128
methyl N-[(2-methyl-1H-indol-3-yl)methyl]carbamate
CID 110782329
N-methoxy-2-(2-methyl-1H-indol-3-yl)ethanamine
CID 134536528
[3-(3-methoxy-3-oxopropyl)-1H-indol-2-yl]-trimethylazanium iodide
CID 45049272
N'-[3-(2-methyl-1H-indol-3-yl)propyl]octanediamide
CID 167105628
3-(3-chloropropyl)-2-methyl-1H-indole
CID 13022442
methyl 2-[(2-methyl-1H-indol-3-yl)methyl]prop-2-enoate
CID 15946262
2-methyl-N-[2-(2-methyl-1H-indol-3-yl)ethyl]propanamide
CID 110789053

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-methyl-1H-indol-3-yl)butanoate?
The IUPAC name of methyl 4-(2-methyl-1H-indol-3-yl)butanoate (CID 10609557) is methyl 4-(2-methyl-1H-indol-3-yl)butanoate.
What is the SMILES notation for methyl 4-(2-methyl-1H-indol-3-yl)butanoate?
The canonical SMILES for methyl 4-(2-methyl-1H-indol-3-yl)butanoate is COC(=O)CCCc1c(C)[nH]c2ccccc12.
What is the InChIKey of methyl 4-(2-methyl-1H-indol-3-yl)butanoate?
The InChIKey is FBUHCXWLMXOUHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-10-11(7-5-9-14(16)17-2)12-6-3-4-8-13(12)15-10/h3-4,6,8,15H,5,7,9H2,1-2H3.
What are the key properties of methyl 4-(2-methyl-1H-indol-3-yl)butanoate?
methyl 4-(2-methyl-1H-indol-3-yl)butanoate has a molecular weight of 231.29 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-methyl-1H-indol-3-yl)butanoate is sourced from PubChem (CID 10609557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).