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

C17H15BrN2O2 — CID 170655467

IUPAC4-bromo-2-[2-(1H-indol-3-yl)ethylamino]benzoic acid
SMILESO=C(O)c1ccc(Br)cc1NCCc1c[nH]c2ccccc12
InChIInChI=1S/C17H15BrN2O2/c18-12-5-6-14(17(21)22)16(9-12)19-8-7-11-10-20-15-4-2-1-3-13(11)15/h1-6,9-10,19-20H,7-8H2,(H,21,22)
InChIKeyNNKPEAVJHRIXJX-UHFFFAOYSA-N
MW359.22 g/mol
LogP4.28
Rot. Bonds5

About 4-bromo-2-[2-(1H-indol-3-yl)ethylamino]benzoic acid

4-bromo-2-[2-(1H-indol-3-yl)ethylamino]benzoic acid (PubChem CID 170655467) has the molecular formula C17H15BrN2O2 and a molecular weight of 359.22 g/mol. Its IUPAC name is 4-bromo-2-[2-(1H-indol-3-yl)ethylamino]benzoic acid.

Molecular Properties

Compound Name4-bromo-2-[2-(1H-indol-3-yl)ethylamino]benzoic acid
PubChem CID170655467
Molecular FormulaC17H15BrN2O2
Molecular Weight359.22 g/mol
Exact Mass358.03
IUPAC Name4-bromo-2-[2-(1H-indol-3-yl)ethylamino]benzoic acid
SMILESO=C(O)c1ccc(Br)cc1NCCc1c[nH]c2ccccc12
InChIInChI=1S/C17H15BrN2O2/c18-12-5-6-14(17(21)22)16(9-12)19-8-7-11-10-20-15-4-2-1-3-13(11)15/h1-6,9-10,19-20H,7-8H2,(H,21,22)
InChIKeyNNKPEAVJHRIXJX-UHFFFAOYSA-N
XLogP4.28
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.22
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[2-(1H-indol-3-yl)ethylamino]benzoic acid?
The IUPAC name of 4-bromo-2-[2-(1H-indol-3-yl)ethylamino]benzoic acid (CID 170655467) is 4-bromo-2-[2-(1H-indol-3-yl)ethylamino]benzoic acid.
What is the SMILES notation for 4-bromo-2-[2-(1H-indol-3-yl)ethylamino]benzoic acid?
The canonical SMILES for 4-bromo-2-[2-(1H-indol-3-yl)ethylamino]benzoic acid is O=C(O)c1ccc(Br)cc1NCCc1c[nH]c2ccccc12.
What is the InChIKey of 4-bromo-2-[2-(1H-indol-3-yl)ethylamino]benzoic acid?
The InChIKey is NNKPEAVJHRIXJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN2O2/c18-12-5-6-14(17(21)22)16(9-12)19-8-7-11-10-20-15-4-2-1-3-13(11)15/h1-6,9-10,19-20H,7-8H2,(H,21,22).
What are the key properties of 4-bromo-2-[2-(1H-indol-3-yl)ethylamino]benzoic acid?
4-bromo-2-[2-(1H-indol-3-yl)ethylamino]benzoic acid has a molecular weight of 359.22 g/mol, XLogP of 4.28, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[2-(1H-indol-3-yl)ethylamino]benzoic acid is sourced from PubChem (CID 170655467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).