3-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]prop-2-enoic acid

C19H16ClNO3 — CID 54353537

IUPAC3-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]prop-2-enoic acid
SMILESCn1c(COc2ccc(Cl)cc2)c(C=CC(=O)O)c2ccccc21
InChIInChI=1S/C19H16ClNO3/c1-21-17-5-3-2-4-15(17)16(10-11-19(22)23)18(21)12-24-14-8-6-13(20)7-9-14/h2-11H,12H2,1H3,(H,22,23)
InChIKeyUHMGQIOPZLEQKP-UHFFFAOYSA-N
MW341.79 g/mol
LogP4.51
Rot. Bonds5

About 3-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]prop-2-enoic acid

3-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]prop-2-enoic acid (PubChem CID 54353537) has the molecular formula C19H16ClNO3 and a molecular weight of 341.79 g/mol. Its IUPAC name is 3-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]prop-2-enoic acid
PubChem CID54353537
Molecular FormulaC19H16ClNO3
Molecular Weight341.79 g/mol
Exact Mass341.08
IUPAC Name3-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]prop-2-enoic acid
SMILESCn1c(COc2ccc(Cl)cc2)c(C=CC(=O)O)c2ccccc21
InChIInChI=1S/C19H16ClNO3/c1-21-17-5-3-2-4-15(17)16(10-11-19(22)23)18(21)12-24-14-8-6-13(20)7-9-14/h2-11H,12H2,1H3,(H,22,23)
InChIKeyUHMGQIOPZLEQKP-UHFFFAOYSA-N
XLogP4.51
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.79
LogP ≤ 54.51
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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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]prop-2-enoic acid?
The IUPAC name of 3-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]prop-2-enoic acid (CID 54353537) is 3-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]prop-2-enoic acid?
The canonical SMILES for 3-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]prop-2-enoic acid is Cn1c(COc2ccc(Cl)cc2)c(C=CC(=O)O)c2ccccc21.
What is the InChIKey of 3-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]prop-2-enoic acid?
The InChIKey is UHMGQIOPZLEQKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClNO3/c1-21-17-5-3-2-4-15(17)16(10-11-19(22)23)18(21)12-24-14-8-6-13(20)7-9-14/h2-11H,12H2,1H3,(H,22,23).
What are the key properties of 3-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]prop-2-enoic acid?
3-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]prop-2-enoic acid has a molecular weight of 341.79 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]prop-2-enoic acid is sourced from PubChem (CID 54353537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).