4-(1H-indol-4-yl)but-3-enoic acid

C12H11NO2 — CID 170483706

IUPAC4-(1H-indol-4-yl)but-3-enoic acid
SMILESO=C(O)CC=Cc1cccc2[nH]ccc12
InChIInChI=1S/C12H11NO2/c14-12(15)6-2-4-9-3-1-5-11-10(9)7-8-13-11/h1-5,7-8,13H,6H2,(H,14,15)
InChIKeyPLQVZAMQYZYBAV-UHFFFAOYSA-N
MW201.22 g/mol
LogP2.66
Rot. Bonds3

About 4-(1H-indol-4-yl)but-3-enoic acid

4-(1H-indol-4-yl)but-3-enoic acid (PubChem CID 170483706) has the molecular formula C12H11NO2 and a molecular weight of 201.22 g/mol. Its IUPAC name is 4-(1H-indol-4-yl)but-3-enoic acid.

Molecular Properties

Compound Name4-(1H-indol-4-yl)but-3-enoic acid
PubChem CID170483706
Molecular FormulaC12H11NO2
Molecular Weight201.22 g/mol
Exact Mass201.08
IUPAC Name4-(1H-indol-4-yl)but-3-enoic acid
SMILESO=C(O)CC=Cc1cccc2[nH]ccc12
InChIInChI=1S/C12H11NO2/c14-12(15)6-2-4-9-3-1-5-11-10(9)7-8-13-11/h1-5,7-8,13H,6H2,(H,14,15)
InChIKeyPLQVZAMQYZYBAV-UHFFFAOYSA-N
XLogP2.66
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-(1H-indol-4-yl)but-3-enoic acid?
The IUPAC name of 4-(1H-indol-4-yl)but-3-enoic acid (CID 170483706) is 4-(1H-indol-4-yl)but-3-enoic acid.
What is the SMILES notation for 4-(1H-indol-4-yl)but-3-enoic acid?
The canonical SMILES for 4-(1H-indol-4-yl)but-3-enoic acid is O=C(O)CC=Cc1cccc2[nH]ccc12.
What is the InChIKey of 4-(1H-indol-4-yl)but-3-enoic acid?
The InChIKey is PLQVZAMQYZYBAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2/c14-12(15)6-2-4-9-3-1-5-11-10(9)7-8-13-11/h1-5,7-8,13H,6H2,(H,14,15).
What are the key properties of 4-(1H-indol-4-yl)but-3-enoic acid?
4-(1H-indol-4-yl)but-3-enoic acid has a molecular weight of 201.22 g/mol, XLogP of 2.66, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-indol-4-yl)but-3-enoic acid is sourced from PubChem (CID 170483706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).