methyl 3-(7-methoxy-1-methylindol-3-yl)-3-oxopropanoate

C14H15NO4 — CID 82666025

IUPACmethyl 3-(7-methoxy-1-methylindol-3-yl)-3-oxopropanoate
SMILESCOC(=O)CC(=O)c1cn(C)c2c(OC)cccc12
InChIInChI=1S/C14H15NO4/c1-15-8-10(11(16)7-13(17)19-3)9-5-4-6-12(18-2)14(9)15/h4-6,8H,7H2,1-3H3
InChIKeyHLKDRGHQHLYNNB-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.93
Rot. Bonds4

About methyl 3-(7-methoxy-1-methylindol-3-yl)-3-oxopropanoate

methyl 3-(7-methoxy-1-methylindol-3-yl)-3-oxopropanoate (PubChem CID 82666025) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is methyl 3-(7-methoxy-1-methylindol-3-yl)-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-(7-methoxy-1-methylindol-3-yl)-3-oxopropanoate
PubChem CID82666025
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Namemethyl 3-(7-methoxy-1-methylindol-3-yl)-3-oxopropanoate
SMILESCOC(=O)CC(=O)c1cn(C)c2c(OC)cccc12
InChIInChI=1S/C14H15NO4/c1-15-8-10(11(16)7-13(17)19-3)9-5-4-6-12(18-2)14(9)15/h4-6,8H,7H2,1-3H3
InChIKeyHLKDRGHQHLYNNB-UHFFFAOYSA-N
XLogP1.93
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(7-methoxy-1-methylindol-3-yl)-4-methylpent-2-enoic acid
CID 82278744
(7-methoxy-1-methylindol-3-yl)-piperazin-1-ylmethanone
CID 95432983
7-methoxy-1-methyl-N-[(3-methylphenyl)methyl]indole-3-carboxamide
CID 143502442
1-(7-methoxy-1-methylindol-3-yl)-N-methylmethanamine
CID 22139134
1,3-bis(2-methoxyphenyl)propane-1,3-dione
CID 15664665
2-[(2-methoxyphenyl)methylamino]-1-(1-methylindol-3-yl)ethanone
CID 110655369
2-amino-3-(7-methoxy-1-methylindol-3-yl)propanoic acid;ethane
CID 142339146
2-(7-methoxy-1-methylindol-3-yl)-3-methylbutanoic acid
CID 82666117
methyl 3-(2-methoxy-4,5-dimethylpyrrolo[3,2-d]pyrimidin-7-yl)-3-oxopropanoate
CID 82667538
1-[1-[2-(dimethylamino)ethyl]-7-methoxyindol-3-yl]ethanone
CID 117098685
8-ethoxy-1-methyl-4-oxoquinoline-3-carboxylic acid
CID 46741603
methyl 2-(7-chloro-1-methylindol-3-yl)acetate
CID 84741199

Frequently Asked Questions

What is the IUPAC name of methyl 3-(7-methoxy-1-methylindol-3-yl)-3-oxopropanoate?
The IUPAC name of methyl 3-(7-methoxy-1-methylindol-3-yl)-3-oxopropanoate (CID 82666025) is methyl 3-(7-methoxy-1-methylindol-3-yl)-3-oxopropanoate.
What is the SMILES notation for methyl 3-(7-methoxy-1-methylindol-3-yl)-3-oxopropanoate?
The canonical SMILES for methyl 3-(7-methoxy-1-methylindol-3-yl)-3-oxopropanoate is COC(=O)CC(=O)c1cn(C)c2c(OC)cccc12.
What is the InChIKey of methyl 3-(7-methoxy-1-methylindol-3-yl)-3-oxopropanoate?
The InChIKey is HLKDRGHQHLYNNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4/c1-15-8-10(11(16)7-13(17)19-3)9-5-4-6-12(18-2)14(9)15/h4-6,8H,7H2,1-3H3.
What are the key properties of methyl 3-(7-methoxy-1-methylindol-3-yl)-3-oxopropanoate?
methyl 3-(7-methoxy-1-methylindol-3-yl)-3-oxopropanoate has a molecular weight of 261.28 g/mol, XLogP of 1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(7-methoxy-1-methylindol-3-yl)-3-oxopropanoate is sourced from PubChem (CID 82666025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).