2-[2-(1H-indol-3-yl)ethylamino]benzoic acid

C17H16N2O2 — CID 170655490

IUPAC2-[2-(1H-indol-3-yl)ethylamino]benzoic acid
SMILESO=C(O)c1ccccc1NCCc1c[nH]c2ccccc12
InChIInChI=1S/C17H16N2O2/c20-17(21)14-6-2-4-8-16(14)18-10-9-12-11-19-15-7-3-1-5-13(12)15/h1-8,11,18-19H,9-10H2,(H,20,21)
InChIKeyUUUXTHAIKPERAE-UHFFFAOYSA-N
MW280.33 g/mol
LogP3.52
Rot. Bonds5

About 2-[2-(1H-indol-3-yl)ethylamino]benzoic acid

2-[2-(1H-indol-3-yl)ethylamino]benzoic acid (PubChem CID 170655490) has the molecular formula C17H16N2O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is 2-[2-(1H-indol-3-yl)ethylamino]benzoic acid.

Molecular Properties

Compound Name2-[2-(1H-indol-3-yl)ethylamino]benzoic acid
PubChem CID170655490
Molecular FormulaC17H16N2O2
Molecular Weight280.33 g/mol
Exact Mass280.12
IUPAC Name2-[2-(1H-indol-3-yl)ethylamino]benzoic acid
SMILESO=C(O)c1ccccc1NCCc1c[nH]c2ccccc12
InChIInChI=1S/C17H16N2O2/c20-17(21)14-6-2-4-8-16(14)18-10-9-12-11-19-15-7-3-1-5-13(12)15/h1-8,11,18-19H,9-10H2,(H,20,21)
InChIKeyUUUXTHAIKPERAE-UHFFFAOYSA-N
XLogP3.52
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1H-indol-3-yl)ethylamino]benzoic acid?
The IUPAC name of 2-[2-(1H-indol-3-yl)ethylamino]benzoic acid (CID 170655490) is 2-[2-(1H-indol-3-yl)ethylamino]benzoic acid.
What is the SMILES notation for 2-[2-(1H-indol-3-yl)ethylamino]benzoic acid?
The canonical SMILES for 2-[2-(1H-indol-3-yl)ethylamino]benzoic acid is O=C(O)c1ccccc1NCCc1c[nH]c2ccccc12.
What is the InChIKey of 2-[2-(1H-indol-3-yl)ethylamino]benzoic acid?
The InChIKey is UUUXTHAIKPERAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2/c20-17(21)14-6-2-4-8-16(14)18-10-9-12-11-19-15-7-3-1-5-13(12)15/h1-8,11,18-19H,9-10H2,(H,20,21).
What are the key properties of 2-[2-(1H-indol-3-yl)ethylamino]benzoic acid?
2-[2-(1H-indol-3-yl)ethylamino]benzoic acid has a molecular weight of 280.33 g/mol, XLogP of 3.52, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1H-indol-3-yl)ethylamino]benzoic acid is sourced from PubChem (CID 170655490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).