4-[5-(2-methoxyethoxy)-3-methylindol-1-yl]benzoic acid

C19H19NO4 — CID 163625223

IUPAC4-[5-(2-methoxyethoxy)-3-methylindol-1-yl]benzoic acid
SMILESCOCCOc1ccc2c(c1)c(C)cn2-c1ccc(C(=O)O)cc1
InChIInChI=1S/C19H19NO4/c1-13-12-20(15-5-3-14(4-6-15)19(21)22)18-8-7-16(11-17(13)18)24-10-9-23-2/h3-8,11-12H,9-10H2,1-2H3,(H,21,22)
InChIKeyHRLGNIQAANFLGK-UHFFFAOYSA-N
MW325.36 g/mol
LogP3.66
Rot. Bonds6

About 4-[5-(2-methoxyethoxy)-3-methylindol-1-yl]benzoic acid

4-[5-(2-methoxyethoxy)-3-methylindol-1-yl]benzoic acid (PubChem CID 163625223) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is 4-[5-(2-methoxyethoxy)-3-methylindol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-(2-methoxyethoxy)-3-methylindol-1-yl]benzoic acid
PubChem CID163625223
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Name4-[5-(2-methoxyethoxy)-3-methylindol-1-yl]benzoic acid
SMILESCOCCOc1ccc2c(c1)c(C)cn2-c1ccc(C(=O)O)cc1
InChIInChI=1S/C19H19NO4/c1-13-12-20(15-5-3-14(4-6-15)19(21)22)18-8-7-16(11-17(13)18)24-10-9-23-2/h3-8,11-12H,9-10H2,1-2H3,(H,21,22)
InChIKeyHRLGNIQAANFLGK-UHFFFAOYSA-N
XLogP3.66
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-methoxyethoxy)-3-methylindol-1-yl]benzoic acid?
The IUPAC name of 4-[5-(2-methoxyethoxy)-3-methylindol-1-yl]benzoic acid (CID 163625223) is 4-[5-(2-methoxyethoxy)-3-methylindol-1-yl]benzoic acid.
What is the SMILES notation for 4-[5-(2-methoxyethoxy)-3-methylindol-1-yl]benzoic acid?
The canonical SMILES for 4-[5-(2-methoxyethoxy)-3-methylindol-1-yl]benzoic acid is COCCOc1ccc2c(c1)c(C)cn2-c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[5-(2-methoxyethoxy)-3-methylindol-1-yl]benzoic acid?
The InChIKey is HRLGNIQAANFLGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4/c1-13-12-20(15-5-3-14(4-6-15)19(21)22)18-8-7-16(11-17(13)18)24-10-9-23-2/h3-8,11-12H,9-10H2,1-2H3,(H,21,22).
What are the key properties of 4-[5-(2-methoxyethoxy)-3-methylindol-1-yl]benzoic acid?
4-[5-(2-methoxyethoxy)-3-methylindol-1-yl]benzoic acid has a molecular weight of 325.36 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-methoxyethoxy)-3-methylindol-1-yl]benzoic acid is sourced from PubChem (CID 163625223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).