methyl 1-(3-phenylprop-2-ynyl)indole-2-carboxylate

C19H15NO2 — CID 20765148

IUPACmethyl 1-(3-phenylprop-2-ynyl)indole-2-carboxylate
SMILESCOC(=O)c1cc2ccccc2n1CC#Cc1ccccc1
InChIInChI=1S/C19H15NO2/c1-22-19(21)18-14-16-11-5-6-12-17(16)20(18)13-7-10-15-8-3-2-4-9-15/h2-6,8-9,11-12,14H,13H2,1H3
InChIKeyQBVCGOJGRKXHLB-UHFFFAOYSA-N
MW289.33 g/mol
LogP3.48
Rot. Bonds2

About methyl 1-(3-phenylprop-2-ynyl)indole-2-carboxylate

methyl 1-(3-phenylprop-2-ynyl)indole-2-carboxylate (PubChem CID 20765148) has the molecular formula C19H15NO2 and a molecular weight of 289.33 g/mol. Its IUPAC name is methyl 1-(3-phenylprop-2-ynyl)indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-phenylprop-2-ynyl)indole-2-carboxylate
PubChem CID20765148
Molecular FormulaC19H15NO2
Molecular Weight289.33 g/mol
Exact Mass289.11
IUPAC Namemethyl 1-(3-phenylprop-2-ynyl)indole-2-carboxylate
SMILESCOC(=O)c1cc2ccccc2n1CC#Cc1ccccc1
InChIInChI=1S/C19H15NO2/c1-22-19(21)18-14-16-11-5-6-12-17(16)20(18)13-7-10-15-8-3-2-4-9-15/h2-6,8-9,11-12,14H,13H2,1H3
InChIKeyQBVCGOJGRKXHLB-UHFFFAOYSA-N
XLogP3.48
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-phenylprop-2-ynyl)indole-2-carboxylate?
The IUPAC name of methyl 1-(3-phenylprop-2-ynyl)indole-2-carboxylate (CID 20765148) is methyl 1-(3-phenylprop-2-ynyl)indole-2-carboxylate.
What is the SMILES notation for methyl 1-(3-phenylprop-2-ynyl)indole-2-carboxylate?
The canonical SMILES for methyl 1-(3-phenylprop-2-ynyl)indole-2-carboxylate is COC(=O)c1cc2ccccc2n1CC#Cc1ccccc1.
What is the InChIKey of methyl 1-(3-phenylprop-2-ynyl)indole-2-carboxylate?
The InChIKey is QBVCGOJGRKXHLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO2/c1-22-19(21)18-14-16-11-5-6-12-17(16)20(18)13-7-10-15-8-3-2-4-9-15/h2-6,8-9,11-12,14H,13H2,1H3.
What are the key properties of methyl 1-(3-phenylprop-2-ynyl)indole-2-carboxylate?
methyl 1-(3-phenylprop-2-ynyl)indole-2-carboxylate has a molecular weight of 289.33 g/mol, XLogP of 3.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-phenylprop-2-ynyl)indole-2-carboxylate is sourced from PubChem (CID 20765148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).