methyl 4-(2,3-dihydro-1H-indol-5-yl)but-3-ynoate

C13H13NO2 — CID 170469619

IUPACmethyl 4-(2,3-dihydro-1H-indol-5-yl)but-3-ynoate
SMILESCOC(=O)CC#Cc1ccc2c(c1)CCN2
InChIInChI=1S/C13H13NO2/c1-16-13(15)4-2-3-10-5-6-12-11(9-10)7-8-14-12/h5-6,9,14H,4,7-8H2,1H3
InChIKeyOSPDMIRMWWPMDK-UHFFFAOYSA-N
MW215.25 g/mol
LogP1.57
Rot. Bonds1

About methyl 4-(2,3-dihydro-1H-indol-5-yl)but-3-ynoate

methyl 4-(2,3-dihydro-1H-indol-5-yl)but-3-ynoate (PubChem CID 170469619) has the molecular formula C13H13NO2 and a molecular weight of 215.25 g/mol. Its IUPAC name is methyl 4-(2,3-dihydro-1H-indol-5-yl)but-3-ynoate.

Molecular Properties

Compound Namemethyl 4-(2,3-dihydro-1H-indol-5-yl)but-3-ynoate
PubChem CID170469619
Molecular FormulaC13H13NO2
Molecular Weight215.25 g/mol
Exact Mass215.09
IUPAC Namemethyl 4-(2,3-dihydro-1H-indol-5-yl)but-3-ynoate
SMILESCOC(=O)CC#Cc1ccc2c(c1)CCN2
InChIInChI=1S/C13H13NO2/c1-16-13(15)4-2-3-10-5-6-12-11(9-10)7-8-14-12/h5-6,9,14H,4,7-8H2,1H3
InChIKeyOSPDMIRMWWPMDK-UHFFFAOYSA-N
XLogP1.57
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 4-(2,3-dihydro-1H-indol-5-yl)but-3-ynoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-(3-oxo-1,2-dihydroisoindol-5-yl)but-3-ynoate
CID 170469684
3-(2,3-dihydro-1H-indol-5-yl)prop-2-yn-1-ol
CID 169485135
methyl 2-(2,3-dihydro-1H-indol-5-yl)acetate
CID 10888757
methyl 4-(4-hydroxy-3-methylphenyl)but-3-ynoate
CID 170469065
methyl 4-(4-hydroxyphenyl)but-3-ynoate
CID 170468889
methyl 4-[4-(chloromethyl)-3-fluorophenyl]but-3-ynoate
CID 170469299
methyl 4-(4-ethylphenyl)but-3-ynoate
CID 170469002
methyl 4-(3-acetyl-4-fluorophenyl)but-3-ynoate
CID 170469772
methyl 4-(3-cyano-4-methoxyphenyl)but-3-ynoate
CID 170469935
methyl 4-(3-cyano-4-hydroxyphenyl)but-3-ynoate
CID 170469559
methyl 4-(4-cyano-3-methoxyphenyl)but-3-ynoate
CID 170469940
methyl 4-[4-(carbamothioylamino)phenyl]but-3-ynoate
CID 170469817

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,3-dihydro-1H-indol-5-yl)but-3-ynoate?
The IUPAC name of methyl 4-(2,3-dihydro-1H-indol-5-yl)but-3-ynoate (CID 170469619) is methyl 4-(2,3-dihydro-1H-indol-5-yl)but-3-ynoate.
What is the SMILES notation for methyl 4-(2,3-dihydro-1H-indol-5-yl)but-3-ynoate?
The canonical SMILES for methyl 4-(2,3-dihydro-1H-indol-5-yl)but-3-ynoate is COC(=O)CC#Cc1ccc2c(c1)CCN2.
What is the InChIKey of methyl 4-(2,3-dihydro-1H-indol-5-yl)but-3-ynoate?
The InChIKey is OSPDMIRMWWPMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2/c1-16-13(15)4-2-3-10-5-6-12-11(9-10)7-8-14-12/h5-6,9,14H,4,7-8H2,1H3.
What are the key properties of methyl 4-(2,3-dihydro-1H-indol-5-yl)but-3-ynoate?
methyl 4-(2,3-dihydro-1H-indol-5-yl)but-3-ynoate has a molecular weight of 215.25 g/mol, XLogP of 1.57, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,3-dihydro-1H-indol-5-yl)but-3-ynoate is sourced from PubChem (CID 170469619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).