4-(5-methoxyindol-1-yl)but-2-enoic acid

C13H13NO3 — CID 76940468

IUPAC4-(5-methoxyindol-1-yl)but-2-enoic acid
SMILESCOc1ccc2c(ccn2CC=CC(=O)O)c1
InChIInChI=1S/C13H13NO3/c1-17-11-4-5-12-10(9-11)6-8-14(12)7-2-3-13(15)16/h2-6,8-9H,7H2,1H3,(H,15,16)
InChIKeyJJCOLVXERKGXIG-UHFFFAOYSA-N
MW231.25 g/mol
LogP2.29
Rot. Bonds4

About 4-(5-methoxyindol-1-yl)but-2-enoic acid

4-(5-methoxyindol-1-yl)but-2-enoic acid (PubChem CID 76940468) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is 4-(5-methoxyindol-1-yl)but-2-enoic acid.

Molecular Properties

Compound Name4-(5-methoxyindol-1-yl)but-2-enoic acid
PubChem CID76940468
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name4-(5-methoxyindol-1-yl)but-2-enoic acid
SMILESCOc1ccc2c(ccn2CC=CC(=O)O)c1
InChIInChI=1S/C13H13NO3/c1-17-11-4-5-12-10(9-11)6-8-14(12)7-2-3-13(15)16/h2-6,8-9H,7H2,1H3,(H,15,16)
InChIKeyJJCOLVXERKGXIG-UHFFFAOYSA-N
XLogP2.29
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-(5-methoxyindol-1-yl)-2-methylbut-2-enoic acid
CID 77074701
4-(5-bromoindol-1-yl)but-2-enoic acid
CID 76940467
5-methoxy-1-(3-methylbut-2-enyl)indole
CID 116619398
(E)-4-indol-1-ylbut-2-enoic acid
CID 62344116
2-hydroxy-3-(5-methoxyindol-1-yl)propanal
CID 145175310
3-(5-methoxyindol-1-yl)propanamide
CID 116619447
5-methoxyindole-1-carboxylic acid
CID 68566461
6-(5-methoxyindol-1-yl)hexan-1-ol
CID 107707082
(Z)-4-(5-ethoxyindol-1-yl)-2-methylbut-2-enoic acid
CID 80643016
5-methoxy-1-(2-methylsulfanylethyl)indole
CID 116619344
ethyl 4-(5-methoxyindol-1-yl)-3-oxobutanoate
CID 63899069
N-tert-butyl-2-(5-methoxyindol-1-yl)acetamide
CID 115582184

Frequently Asked Questions

What is the IUPAC name of 4-(5-methoxyindol-1-yl)but-2-enoic acid?
The IUPAC name of 4-(5-methoxyindol-1-yl)but-2-enoic acid (CID 76940468) is 4-(5-methoxyindol-1-yl)but-2-enoic acid.
What is the SMILES notation for 4-(5-methoxyindol-1-yl)but-2-enoic acid?
The canonical SMILES for 4-(5-methoxyindol-1-yl)but-2-enoic acid is COc1ccc2c(ccn2CC=CC(=O)O)c1.
What is the InChIKey of 4-(5-methoxyindol-1-yl)but-2-enoic acid?
The InChIKey is JJCOLVXERKGXIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-17-11-4-5-12-10(9-11)6-8-14(12)7-2-3-13(15)16/h2-6,8-9H,7H2,1H3,(H,15,16).
What are the key properties of 4-(5-methoxyindol-1-yl)but-2-enoic acid?
4-(5-methoxyindol-1-yl)but-2-enoic acid has a molecular weight of 231.25 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methoxyindol-1-yl)but-2-enoic acid is sourced from PubChem (CID 76940468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).