(Z)-2-methyl-4-(4-propan-2-yloxyindol-1-yl)but-2-enoic acid

C16H19NO3 — CID 83163478

IUPAC(Z)-2-methyl-4-(4-propan-2-yloxyindol-1-yl)but-2-enoic acid
SMILESC/C(=C/Cn1ccc2c(OC(C)C)cccc21)C(=O)O
InChIInChI=1S/C16H19NO3/c1-11(2)20-15-6-4-5-14-13(15)8-10-17(14)9-7-12(3)16(18)19/h4-8,10-11H,9H2,1-3H3,(H,18,19)/b12-7-
InChIKeyGKZWGGHYALNALH-GHXNOFRVSA-N
MW273.33 g/mol
LogP3.46
Rot. Bonds5

About (Z)-2-methyl-4-(4-propan-2-yloxyindol-1-yl)but-2-enoic acid

(Z)-2-methyl-4-(4-propan-2-yloxyindol-1-yl)but-2-enoic acid (PubChem CID 83163478) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is (Z)-2-methyl-4-(4-propan-2-yloxyindol-1-yl)but-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-methyl-4-(4-propan-2-yloxyindol-1-yl)but-2-enoic acid
PubChem CID83163478
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name(Z)-2-methyl-4-(4-propan-2-yloxyindol-1-yl)but-2-enoic acid
SMILESC/C(=C/Cn1ccc2c(OC(C)C)cccc21)C(=O)O
InChIInChI=1S/C16H19NO3/c1-11(2)20-15-6-4-5-14-13(15)8-10-17(14)9-7-12(3)16(18)19/h4-8,10-11H,9H2,1-3H3,(H,18,19)/b12-7-
InChIKeyGKZWGGHYALNALH-GHXNOFRVSA-N
XLogP3.46
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 53.46
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

5-(4-propan-2-yloxyindol-1-yl)pentanoic acid
CID 83163319
ethyl 2-(4-propan-2-yloxyindol-1-yl)acetate
CID 83162471
1-(3-methylbut-3-enyl)-4-propan-2-yloxyindole
CID 114476720
3-(4-propan-2-yloxyindol-1-yl)propane-1,2-diol
CID 83174239
1-hept-6-enyl-4-propan-2-yloxyindole
CID 107010208
N-(2-methoxyethyl)-2-(4-propan-2-yloxyindol-1-yl)acetamide
CID 83165472
N-cyclopropyl-N-methyl-2-(4-propan-2-yloxyindol-1-yl)acetamide
CID 83165600
4-propan-2-yloxy-1-(pyrimidin-2-ylmethyl)indole
CID 83174058
1-[(3-bromophenyl)methyl]-4-propan-2-yloxyindole
CID 83165323
[1-(2-oxoethyl)indol-4-yl] acetate
CID 172720466
4-propan-2-yloxy-1-(2-pyrrolidin-1-ylethyl)indole
CID 83162517
1-[2-(2-methylpropoxy)ethyl]-4-propan-2-yloxyindole
CID 106458016

Frequently Asked Questions

What is the IUPAC name of (Z)-2-methyl-4-(4-propan-2-yloxyindol-1-yl)but-2-enoic acid?
The IUPAC name of (Z)-2-methyl-4-(4-propan-2-yloxyindol-1-yl)but-2-enoic acid (CID 83163478) is (Z)-2-methyl-4-(4-propan-2-yloxyindol-1-yl)but-2-enoic acid.
What is the SMILES notation for (Z)-2-methyl-4-(4-propan-2-yloxyindol-1-yl)but-2-enoic acid?
The canonical SMILES for (Z)-2-methyl-4-(4-propan-2-yloxyindol-1-yl)but-2-enoic acid is C/C(=C/Cn1ccc2c(OC(C)C)cccc21)C(=O)O.
What is the InChIKey of (Z)-2-methyl-4-(4-propan-2-yloxyindol-1-yl)but-2-enoic acid?
The InChIKey is GKZWGGHYALNALH-GHXNOFRVSA-N. The full InChI is InChI=1S/C16H19NO3/c1-11(2)20-15-6-4-5-14-13(15)8-10-17(14)9-7-12(3)16(18)19/h4-8,10-11H,9H2,1-3H3,(H,18,19)/b12-7-.
What are the key properties of (Z)-2-methyl-4-(4-propan-2-yloxyindol-1-yl)but-2-enoic acid?
(Z)-2-methyl-4-(4-propan-2-yloxyindol-1-yl)but-2-enoic acid has a molecular weight of 273.33 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-methyl-4-(4-propan-2-yloxyindol-1-yl)but-2-enoic acid is sourced from PubChem (CID 83163478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).