ethyl 4-(1H-indol-6-yl)but-3-ynoate

C14H13NO2 — CID 170471405

IUPACethyl 4-(1H-indol-6-yl)but-3-ynoate
SMILESCCOC(=O)CC#Cc1ccc2cc[nH]c2c1
InChIInChI=1S/C14H13NO2/c1-2-17-14(16)5-3-4-11-6-7-12-8-9-15-13(12)10-11/h6-10,15H,2,5H2,1H3
InChIKeyRCNIDWFNHFFENJ-UHFFFAOYSA-N
MW227.26 g/mol
LogP2.47
Rot. Bonds2

About ethyl 4-(1H-indol-6-yl)but-3-ynoate

ethyl 4-(1H-indol-6-yl)but-3-ynoate (PubChem CID 170471405) has the molecular formula C14H13NO2 and a molecular weight of 227.26 g/mol. Its IUPAC name is ethyl 4-(1H-indol-6-yl)but-3-ynoate.

Molecular Properties

Compound Nameethyl 4-(1H-indol-6-yl)but-3-ynoate
PubChem CID170471405
Molecular FormulaC14H13NO2
Molecular Weight227.26 g/mol
Exact Mass227.09
IUPAC Nameethyl 4-(1H-indol-6-yl)but-3-ynoate
SMILESCCOC(=O)CC#Cc1ccc2cc[nH]c2c1
InChIInChI=1S/C14H13NO2/c1-2-17-14(16)5-3-4-11-6-7-12-8-9-15-13(12)10-11/h6-10,15H,2,5H2,1H3
InChIKeyRCNIDWFNHFFENJ-UHFFFAOYSA-N
XLogP2.47
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(1H-indol-5-yl)but-3-ynoate
CID 170471402
ethyl 4-(1H-indazol-6-yl)but-3-ynoate
CID 170471395
ethyl 4-(1H-pyrrolo[3,2-b]pyridin-6-yl)but-3-ynoate
CID 170471391
ethyl 4-(1H-indazol-5-yl)but-3-ynoate
CID 170471387
3-(1H-indol-6-yl)prop-2-yn-1-ol
CID 169485137
ethyl (3S)-3-amino-3-(1H-indol-6-yl)propanoate
CID 171225204
ethyl 4-(2-chloro-4-pyridinyl)but-3-ynoate
CID 170470717
ethyl 4-(3-ethynylphenyl)but-3-ynoate
CID 170470783
ethyl 4-(3-sulfanylphenyl)but-3-ynoate
CID 170470653
ethyl 4-[4-(difluoromethyl)-3-fluorophenyl]but-3-ynoate
CID 170471481
ethyl 4-(3-propoxyphenyl)but-3-ynoate
CID 170471569
ethyl 4-(3-chloro-4-cyanophenyl)but-3-ynoate
CID 170471261

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1H-indol-6-yl)but-3-ynoate?
The IUPAC name of ethyl 4-(1H-indol-6-yl)but-3-ynoate (CID 170471405) is ethyl 4-(1H-indol-6-yl)but-3-ynoate.
What is the SMILES notation for ethyl 4-(1H-indol-6-yl)but-3-ynoate?
The canonical SMILES for ethyl 4-(1H-indol-6-yl)but-3-ynoate is CCOC(=O)CC#Cc1ccc2cc[nH]c2c1.
What is the InChIKey of ethyl 4-(1H-indol-6-yl)but-3-ynoate?
The InChIKey is RCNIDWFNHFFENJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO2/c1-2-17-14(16)5-3-4-11-6-7-12-8-9-15-13(12)10-11/h6-10,15H,2,5H2,1H3.
What are the key properties of ethyl 4-(1H-indol-6-yl)but-3-ynoate?
ethyl 4-(1H-indol-6-yl)but-3-ynoate has a molecular weight of 227.26 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1H-indol-6-yl)but-3-ynoate is sourced from PubChem (CID 170471405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).