methyl 3-(4-methoxy-4-oxobutyl)-1H-indole-2-carboxylate

C15H17NO4 — CID 68579658

IUPACmethyl 3-(4-methoxy-4-oxobutyl)-1H-indole-2-carboxylate
SMILESCOC(=O)CCCc1c(C(=O)OC)[nH]c2ccccc12
InChIInChI=1S/C15H17NO4/c1-19-13(17)9-5-7-11-10-6-3-4-8-12(10)16-14(11)15(18)20-2/h3-4,6,8,16H,5,7,9H2,1-2H3
InChIKeyMEVCSCCSPWLWBF-UHFFFAOYSA-N
MW275.30 g/mol
LogP2.45
Rot. Bonds5

About methyl 3-(4-methoxy-4-oxobutyl)-1H-indole-2-carboxylate

methyl 3-(4-methoxy-4-oxobutyl)-1H-indole-2-carboxylate (PubChem CID 68579658) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is methyl 3-(4-methoxy-4-oxobutyl)-1H-indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-methoxy-4-oxobutyl)-1H-indole-2-carboxylate
PubChem CID68579658
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Namemethyl 3-(4-methoxy-4-oxobutyl)-1H-indole-2-carboxylate
SMILESCOC(=O)CCCc1c(C(=O)OC)[nH]c2ccccc12
InChIInChI=1S/C15H17NO4/c1-19-13(17)9-5-7-11-10-6-3-4-8-12(10)16-14(11)15(18)20-2/h3-4,6,8,16H,5,7,9H2,1-2H3
InChIKeyMEVCSCCSPWLWBF-UHFFFAOYSA-N
XLogP2.45
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(2-methyl-1H-indol-3-yl)butanoate
CID 10609557
methyl 4-[2-(trifluoromethyl)-1H-indol-3-yl]butanoate
CID 101463365
methyl 3-(3-methoxy-2,3-dioxopropyl)-1H-indole-2-carboxylate
CID 141481995
2-(2-ethoxycarbonyl-1H-indol-3-yl)ethylazanium chloride
CID 16641200
ethyl 3-(3-oxobutyl)-1H-indole-2-carboxylate
CID 11974884
methyl 6-fluoro-3-(3-methoxy-3-oxopropyl)-1H-indole-2-carboxylate
CID 175775823
ethyl 3-(2-ethoxy-2-oxoethyl)-1H-indole-2-carboxylate
CID 11821846
3-[4-(2-carbamoyl-1H-indol-3-yl)butyl]-1H-indole-2-carboxamide
CID 175237247
ethyl 3-[2-(dimethylamino)ethyl]-1H-indole-2-carboxylate
CID 11747350
[3-(3-methoxy-3-oxopropyl)-1H-indol-2-yl]-trimethylazanium iodide
CID 45049272
methyl 3-(3,3,3-trifluoro-2-methoxycarbonylpropyl)-1H-indole-2-carboxylate
CID 141482018
methyl 3-propanoyl-1H-indole-2-carboxylate
CID 23245117

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-methoxy-4-oxobutyl)-1H-indole-2-carboxylate?
The IUPAC name of methyl 3-(4-methoxy-4-oxobutyl)-1H-indole-2-carboxylate (CID 68579658) is methyl 3-(4-methoxy-4-oxobutyl)-1H-indole-2-carboxylate.
What is the SMILES notation for methyl 3-(4-methoxy-4-oxobutyl)-1H-indole-2-carboxylate?
The canonical SMILES for methyl 3-(4-methoxy-4-oxobutyl)-1H-indole-2-carboxylate is COC(=O)CCCc1c(C(=O)OC)[nH]c2ccccc12.
What is the InChIKey of methyl 3-(4-methoxy-4-oxobutyl)-1H-indole-2-carboxylate?
The InChIKey is MEVCSCCSPWLWBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4/c1-19-13(17)9-5-7-11-10-6-3-4-8-12(10)16-14(11)15(18)20-2/h3-4,6,8,16H,5,7,9H2,1-2H3.
What are the key properties of methyl 3-(4-methoxy-4-oxobutyl)-1H-indole-2-carboxylate?
methyl 3-(4-methoxy-4-oxobutyl)-1H-indole-2-carboxylate has a molecular weight of 275.30 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-methoxy-4-oxobutyl)-1H-indole-2-carboxylate is sourced from PubChem (CID 68579658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).