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

C14H15NO3 — CID 77074701

IUPAC4-(5-methoxyindol-1-yl)-2-methylbut-2-enoic acid
SMILESCOc1ccc2c(ccn2CC=C(C)C(=O)O)c1
InChIInChI=1S/C14H15NO3/c1-10(14(16)17)5-7-15-8-6-11-9-12(18-2)3-4-13(11)15/h3-6,8-9H,7H2,1-2H3,(H,16,17)
InChIKeyPCJWVNJHJRRTDY-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.68
Rot. Bonds4

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

4-(5-methoxyindol-1-yl)-2-methylbut-2-enoic acid (PubChem CID 77074701) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is 4-(5-methoxyindol-1-yl)-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-(5-methoxyindol-1-yl)-2-methylbut-2-enoic acid
PubChem CID77074701
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Name4-(5-methoxyindol-1-yl)-2-methylbut-2-enoic acid
SMILESCOc1ccc2c(ccn2CC=C(C)C(=O)O)c1
InChIInChI=1S/C14H15NO3/c1-10(14(16)17)5-7-15-8-6-11-9-12(18-2)3-4-13(11)15/h3-6,8-9H,7H2,1-2H3,(H,16,17)
InChIKeyPCJWVNJHJRRTDY-UHFFFAOYSA-N
XLogP2.68
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.68
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

(Z)-4-(5-ethoxyindol-1-yl)-2-methylbut-2-enoic acid
CID 80643016
5-methoxy-1-(3-methylbut-2-enyl)indole
CID 116619398
4-(5-methoxyindol-1-yl)but-2-enoic acid
CID 76940468
(Z)-4-(5-cyanoindol-1-yl)-2-methylbut-2-enoic acid
CID 107919718
(Z)-4-(5-ethoxyindol-1-yl)-2-ethylbut-2-enoic acid
CID 80643451
(Z)-2-ethyl-4-(5-propoxyindol-1-yl)but-2-enoic acid
CID 80648941
3-(5-methoxyindol-1-yl)propanamide
CID 116619447
5-methoxyindole-1-carboxylic acid
CID 68566461
2-hydroxy-3-(5-methoxyindol-1-yl)propanal
CID 145175310
6-(5-methoxyindol-1-yl)hexan-1-ol
CID 107707082
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)-2-methylbut-2-enoic acid?
The IUPAC name of 4-(5-methoxyindol-1-yl)-2-methylbut-2-enoic acid (CID 77074701) is 4-(5-methoxyindol-1-yl)-2-methylbut-2-enoic acid.
What is the SMILES notation for 4-(5-methoxyindol-1-yl)-2-methylbut-2-enoic acid?
The canonical SMILES for 4-(5-methoxyindol-1-yl)-2-methylbut-2-enoic acid is COc1ccc2c(ccn2CC=C(C)C(=O)O)c1.
What is the InChIKey of 4-(5-methoxyindol-1-yl)-2-methylbut-2-enoic acid?
The InChIKey is PCJWVNJHJRRTDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3/c1-10(14(16)17)5-7-15-8-6-11-9-12(18-2)3-4-13(11)15/h3-6,8-9H,7H2,1-2H3,(H,16,17).
What are the key properties of 4-(5-methoxyindol-1-yl)-2-methylbut-2-enoic acid?
4-(5-methoxyindol-1-yl)-2-methylbut-2-enoic acid has a molecular weight of 245.28 g/mol, XLogP of 2.68, 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)-2-methylbut-2-enoic acid is sourced from PubChem (CID 77074701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).