2-[(4-aminophenoxy)methyl]indole-1-carboxylic acid

C16H14N2O3 — CID 151195276

IUPAC2-[(4-aminophenoxy)methyl]indole-1-carboxylic acid
SMILESNc1ccc(OCc2cc3ccccc3n2C(=O)O)cc1
InChIInChI=1S/C16H14N2O3/c17-12-5-7-14(8-6-12)21-10-13-9-11-3-1-2-4-15(11)18(13)16(19)20/h1-9H,10,17H2,(H,19,20)
InChIKeyNHDZAGWXHTUJNM-UHFFFAOYSA-N
MW282.30 g/mol
LogP3.33
Rot. Bonds3

About 2-[(4-aminophenoxy)methyl]indole-1-carboxylic acid

2-[(4-aminophenoxy)methyl]indole-1-carboxylic acid (PubChem CID 151195276) has the molecular formula C16H14N2O3 and a molecular weight of 282.30 g/mol. Its IUPAC name is 2-[(4-aminophenoxy)methyl]indole-1-carboxylic acid.

Molecular Properties

Compound Name2-[(4-aminophenoxy)methyl]indole-1-carboxylic acid
PubChem CID151195276
Molecular FormulaC16H14N2O3
Molecular Weight282.30 g/mol
Exact Mass282.10
IUPAC Name2-[(4-aminophenoxy)methyl]indole-1-carboxylic acid
SMILESNc1ccc(OCc2cc3ccccc3n2C(=O)O)cc1
InChIInChI=1S/C16H14N2O3/c17-12-5-7-14(8-6-12)21-10-13-9-11-3-1-2-4-15(11)18(13)16(19)20/h1-9H,10,17H2,(H,19,20)
InChIKeyNHDZAGWXHTUJNM-UHFFFAOYSA-N
XLogP3.33
TPSA77.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-aminophenoxy)methyl]indole-1-carboxylic acid?
The IUPAC name of 2-[(4-aminophenoxy)methyl]indole-1-carboxylic acid (CID 151195276) is 2-[(4-aminophenoxy)methyl]indole-1-carboxylic acid.
What is the SMILES notation for 2-[(4-aminophenoxy)methyl]indole-1-carboxylic acid?
The canonical SMILES for 2-[(4-aminophenoxy)methyl]indole-1-carboxylic acid is Nc1ccc(OCc2cc3ccccc3n2C(=O)O)cc1.
What is the InChIKey of 2-[(4-aminophenoxy)methyl]indole-1-carboxylic acid?
The InChIKey is NHDZAGWXHTUJNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3/c17-12-5-7-14(8-6-12)21-10-13-9-11-3-1-2-4-15(11)18(13)16(19)20/h1-9H,10,17H2,(H,19,20).
What are the key properties of 2-[(4-aminophenoxy)methyl]indole-1-carboxylic acid?
2-[(4-aminophenoxy)methyl]indole-1-carboxylic acid has a molecular weight of 282.30 g/mol, XLogP of 3.33, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-aminophenoxy)methyl]indole-1-carboxylic acid is sourced from PubChem (CID 151195276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).