4-[3-amino-5-(2-ethoxyethoxy)indol-1-yl]benzoic acid

C19H20N2O4 — CID 67518606

IUPAC4-[3-amino-5-(2-ethoxyethoxy)indol-1-yl]benzoic acid
SMILESCCOCCOc1ccc2c(c1)c(N)cn2-c1ccc(C(=O)O)cc1
InChIInChI=1S/C19H20N2O4/c1-2-24-9-10-25-15-7-8-18-16(11-15)17(20)12-21(18)14-5-3-13(4-6-14)19(22)23/h3-8,11-12H,2,9-10,20H2,1H3,(H,22,23)
InChIKeyYHAQJMYKBFYCBO-UHFFFAOYSA-N
MW340.38 g/mol
LogP3.33
Rot. Bonds7

About 4-[3-amino-5-(2-ethoxyethoxy)indol-1-yl]benzoic acid

4-[3-amino-5-(2-ethoxyethoxy)indol-1-yl]benzoic acid (PubChem CID 67518606) has the molecular formula C19H20N2O4 and a molecular weight of 340.38 g/mol. Its IUPAC name is 4-[3-amino-5-(2-ethoxyethoxy)indol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-amino-5-(2-ethoxyethoxy)indol-1-yl]benzoic acid
PubChem CID67518606
Molecular FormulaC19H20N2O4
Molecular Weight340.38 g/mol
Exact Mass340.14
IUPAC Name4-[3-amino-5-(2-ethoxyethoxy)indol-1-yl]benzoic acid
SMILESCCOCCOc1ccc2c(c1)c(N)cn2-c1ccc(C(=O)O)cc1
InChIInChI=1S/C19H20N2O4/c1-2-24-9-10-25-15-7-8-18-16(11-15)17(20)12-21(18)14-5-3-13(4-6-14)19(22)23/h3-8,11-12H,2,9-10,20H2,1H3,(H,22,23)
InChIKeyYHAQJMYKBFYCBO-UHFFFAOYSA-N
XLogP3.33
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[5-(2-methoxyethoxy)-3-methylindol-1-yl]benzoic acid
CID 163625223
2-amino-5-(2-ethoxyethoxy)benzamide
CID 61306678
4-(3-acetyl-5-aminoindol-1-yl)benzoic acid
CID 67112550
4-[3-cyano-5-[(4-methylsulfonylphenyl)methoxy]indol-1-yl]benzoic acid
CID 58437388
4-[3-cyano-5-(difluoromethoxy)indol-1-yl]benzoic acid
CID 58437516
4-[2-(4-aminophenoxy)ethoxy]benzoic acid
CID 82147710
1-[4-(2-ethoxyethoxy)phenyl]-2-hydroxy-2-methylpropan-1-one
CID 67978987
2-amino-4-(2-propoxyethoxy)benzoic acid
CID 104501054
2,4-bis[2-[2-(4-carboxyphenoxy)ethoxy]ethoxy]benzoic acid
CID 86193789
4-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoic acid
CID 58645066
4-[2-(4-bromophenoxy)ethoxy]benzoic acid
CID 20984535
4-[2-[4-(2-ethoxyethoxy)-6-(2-propan-2-yloxyethoxy)heptan-2-yl]oxyethoxy]benzoic acid
CID 58861562

Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-5-(2-ethoxyethoxy)indol-1-yl]benzoic acid?
The IUPAC name of 4-[3-amino-5-(2-ethoxyethoxy)indol-1-yl]benzoic acid (CID 67518606) is 4-[3-amino-5-(2-ethoxyethoxy)indol-1-yl]benzoic acid.
What is the SMILES notation for 4-[3-amino-5-(2-ethoxyethoxy)indol-1-yl]benzoic acid?
The canonical SMILES for 4-[3-amino-5-(2-ethoxyethoxy)indol-1-yl]benzoic acid is CCOCCOc1ccc2c(c1)c(N)cn2-c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[3-amino-5-(2-ethoxyethoxy)indol-1-yl]benzoic acid?
The InChIKey is YHAQJMYKBFYCBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4/c1-2-24-9-10-25-15-7-8-18-16(11-15)17(20)12-21(18)14-5-3-13(4-6-14)19(22)23/h3-8,11-12H,2,9-10,20H2,1H3,(H,22,23).
What are the key properties of 4-[3-amino-5-(2-ethoxyethoxy)indol-1-yl]benzoic acid?
4-[3-amino-5-(2-ethoxyethoxy)indol-1-yl]benzoic acid has a molecular weight of 340.38 g/mol, XLogP of 3.33, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-5-(2-ethoxyethoxy)indol-1-yl]benzoic acid is sourced from PubChem (CID 67518606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).