methyl 4-[1-(5-amino-1H-indol-3-yl)but-3-ynyl]-3-methoxybenzoate

C21H20N2O3 — CID 54048904

IUPACmethyl 4-[1-(5-amino-1H-indol-3-yl)but-3-ynyl]-3-methoxybenzoate
SMILESC#CCC(c1ccc(C(=O)OC)cc1OC)c1c[nH]c2ccc(N)cc12
InChIInChI=1S/C21H20N2O3/c1-4-5-15(18-12-23-19-9-7-14(22)11-17(18)19)16-8-6-13(21(24)26-3)10-20(16)25-2/h1,6-12,15,23H,5,22H2,2-3H3
InChIKeyLRMOMWDKGUBKAX-UHFFFAOYSA-N
MW348.40 g/mol
LogP3.70
Rot. Bonds5

About methyl 4-[1-(5-amino-1H-indol-3-yl)but-3-ynyl]-3-methoxybenzoate

methyl 4-[1-(5-amino-1H-indol-3-yl)but-3-ynyl]-3-methoxybenzoate (PubChem CID 54048904) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is methyl 4-[1-(5-amino-1H-indol-3-yl)but-3-ynyl]-3-methoxybenzoate.

Molecular Properties

Compound Namemethyl 4-[1-(5-amino-1H-indol-3-yl)but-3-ynyl]-3-methoxybenzoate
PubChem CID54048904
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Namemethyl 4-[1-(5-amino-1H-indol-3-yl)but-3-ynyl]-3-methoxybenzoate
SMILESC#CCC(c1ccc(C(=O)OC)cc1OC)c1c[nH]c2ccc(N)cc12
InChIInChI=1S/C21H20N2O3/c1-4-5-15(18-12-23-19-9-7-14(22)11-17(18)19)16-8-6-13(21(24)26-3)10-20(16)25-2/h1,6-12,15,23H,5,22H2,2-3H3
InChIKeyLRMOMWDKGUBKAX-UHFFFAOYSA-N
XLogP3.70
TPSA77.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-(5-amino-1H-indol-3-yl)but-3-ynyl]-3-methoxybenzoate?
The IUPAC name of methyl 4-[1-(5-amino-1H-indol-3-yl)but-3-ynyl]-3-methoxybenzoate (CID 54048904) is methyl 4-[1-(5-amino-1H-indol-3-yl)but-3-ynyl]-3-methoxybenzoate.
What is the SMILES notation for methyl 4-[1-(5-amino-1H-indol-3-yl)but-3-ynyl]-3-methoxybenzoate?
The canonical SMILES for methyl 4-[1-(5-amino-1H-indol-3-yl)but-3-ynyl]-3-methoxybenzoate is C#CCC(c1ccc(C(=O)OC)cc1OC)c1c[nH]c2ccc(N)cc12.
What is the InChIKey of methyl 4-[1-(5-amino-1H-indol-3-yl)but-3-ynyl]-3-methoxybenzoate?
The InChIKey is LRMOMWDKGUBKAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3/c1-4-5-15(18-12-23-19-9-7-14(22)11-17(18)19)16-8-6-13(21(24)26-3)10-20(16)25-2/h1,6-12,15,23H,5,22H2,2-3H3.
What are the key properties of methyl 4-[1-(5-amino-1H-indol-3-yl)but-3-ynyl]-3-methoxybenzoate?
methyl 4-[1-(5-amino-1H-indol-3-yl)but-3-ynyl]-3-methoxybenzoate has a molecular weight of 348.40 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-(5-amino-1H-indol-3-yl)but-3-ynyl]-3-methoxybenzoate is sourced from PubChem (CID 54048904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).