methyl 1-[2-(4-methoxyphenyl)ethynyl]indole-3-carboxylate

C19H15NO3 — CID 24776972

IUPACmethyl 1-[2-(4-methoxyphenyl)ethynyl]indole-3-carboxylate
SMILESCOC(=O)c1cn(C#Cc2ccc(OC)cc2)c2ccccc12
InChIInChI=1S/C19H15NO3/c1-22-15-9-7-14(8-10-15)11-12-20-13-17(19(21)23-2)16-5-3-4-6-18(16)20/h3-10,13H,1-2H3
InChIKeyJMNHGLOGQZPBBJ-UHFFFAOYSA-N
MW305.33 g/mol
LogP3.29
Rot. Bonds2

About methyl 1-[2-(4-methoxyphenyl)ethynyl]indole-3-carboxylate

methyl 1-[2-(4-methoxyphenyl)ethynyl]indole-3-carboxylate (PubChem CID 24776972) has the molecular formula C19H15NO3 and a molecular weight of 305.33 g/mol. Its IUPAC name is methyl 1-[2-(4-methoxyphenyl)ethynyl]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(4-methoxyphenyl)ethynyl]indole-3-carboxylate
PubChem CID24776972
Molecular FormulaC19H15NO3
Molecular Weight305.33 g/mol
Exact Mass305.11
IUPAC Namemethyl 1-[2-(4-methoxyphenyl)ethynyl]indole-3-carboxylate
SMILESCOC(=O)c1cn(C#Cc2ccc(OC)cc2)c2ccccc12
InChIInChI=1S/C19H15NO3/c1-22-15-9-7-14(8-10-15)11-12-20-13-17(19(21)23-2)16-5-3-4-6-18(16)20/h3-10,13H,1-2H3
InChIKeyJMNHGLOGQZPBBJ-UHFFFAOYSA-N
XLogP3.29
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 1-(4-methoxybenzoyl)indole-3-carboxylate
CID 704184
methyl 1-[(2R)-2-(4-methoxyphenoxy)propanoyl]indole-3-carboxylate
CID 2202954
1-[1-[2-[4-(aminomethyl)phenyl]ethynyl]indol-3-yl]ethanone
CID 150398554
methyl 1-[2-(7-methoxynaphthalen-2-yl)oxy-2-oxoethyl]indole-3-carboxylate
CID 36660893
methyl 1-(3-fluoro-5-methoxyphenyl)indole-3-carboxylate
CID 178035422
methyl 1-(4-oxopentanoyl)indole-3-carboxylate
CID 46243075
methyl 1-(2-phenoxyacetyl)indole-3-carboxylate
CID 4039555
9-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]carbazole
CID 102501800
methyl 1-[2-(4-bromophenoxy)acetyl]indole-3-carboxylate
CID 1370349
2-(3-methoxycarbonylindol-1-yl)acetic acid
CID 4962452
methyl 1-[2-(3-methoxyphenoxy)butanoyl]indole-3-carboxylate
CID 133167411
methyl 1-[2-(4-fluorophenoxy)propanoyl]indole-3-carboxylate
CID 133167372

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(4-methoxyphenyl)ethynyl]indole-3-carboxylate?
The IUPAC name of methyl 1-[2-(4-methoxyphenyl)ethynyl]indole-3-carboxylate (CID 24776972) is methyl 1-[2-(4-methoxyphenyl)ethynyl]indole-3-carboxylate.
What is the SMILES notation for methyl 1-[2-(4-methoxyphenyl)ethynyl]indole-3-carboxylate?
The canonical SMILES for methyl 1-[2-(4-methoxyphenyl)ethynyl]indole-3-carboxylate is COC(=O)c1cn(C#Cc2ccc(OC)cc2)c2ccccc12.
What is the InChIKey of methyl 1-[2-(4-methoxyphenyl)ethynyl]indole-3-carboxylate?
The InChIKey is JMNHGLOGQZPBBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO3/c1-22-15-9-7-14(8-10-15)11-12-20-13-17(19(21)23-2)16-5-3-4-6-18(16)20/h3-10,13H,1-2H3.
What are the key properties of methyl 1-[2-(4-methoxyphenyl)ethynyl]indole-3-carboxylate?
methyl 1-[2-(4-methoxyphenyl)ethynyl]indole-3-carboxylate has a molecular weight of 305.33 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(4-methoxyphenyl)ethynyl]indole-3-carboxylate is sourced from PubChem (CID 24776972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).