2-[2-(1H-indol-3-yl)ethylamino]-5-phenylbenzoic acid

C23H20N2O2 — CID 170655454

IUPAC2-[2-(1H-indol-3-yl)ethylamino]-5-phenylbenzoic acid
SMILESO=C(O)c1cc(-c2ccccc2)ccc1NCCc1c[nH]c2ccccc12
InChIInChI=1S/C23H20N2O2/c26-23(27)20-14-17(16-6-2-1-3-7-16)10-11-22(20)24-13-12-18-15-25-21-9-5-4-8-19(18)21/h1-11,14-15,24-25H,12-13H2,(H,26,27)
InChIKeyAHQDHQJNZMIGFG-UHFFFAOYSA-N
MW356.43 g/mol
LogP5.19
Rot. Bonds6

About 2-[2-(1H-indol-3-yl)ethylamino]-5-phenylbenzoic acid

2-[2-(1H-indol-3-yl)ethylamino]-5-phenylbenzoic acid (PubChem CID 170655454) has the molecular formula C23H20N2O2 and a molecular weight of 356.43 g/mol. Its IUPAC name is 2-[2-(1H-indol-3-yl)ethylamino]-5-phenylbenzoic acid.

Molecular Properties

Compound Name2-[2-(1H-indol-3-yl)ethylamino]-5-phenylbenzoic acid
PubChem CID170655454
Molecular FormulaC23H20N2O2
Molecular Weight356.43 g/mol
Exact Mass356.15
IUPAC Name2-[2-(1H-indol-3-yl)ethylamino]-5-phenylbenzoic acid
SMILESO=C(O)c1cc(-c2ccccc2)ccc1NCCc1c[nH]c2ccccc12
InChIInChI=1S/C23H20N2O2/c26-23(27)20-14-17(16-6-2-1-3-7-16)10-11-22(20)24-13-12-18-15-25-21-9-5-4-8-19(18)21/h1-11,14-15,24-25H,12-13H2,(H,26,27)
InChIKeyAHQDHQJNZMIGFG-UHFFFAOYSA-N
XLogP5.19
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.43
LogP ≤ 55.19
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]-5-phenylbenzoic acid?
The IUPAC name of 2-[2-(1H-indol-3-yl)ethylamino]-5-phenylbenzoic acid (CID 170655454) is 2-[2-(1H-indol-3-yl)ethylamino]-5-phenylbenzoic acid.
What is the SMILES notation for 2-[2-(1H-indol-3-yl)ethylamino]-5-phenylbenzoic acid?
The canonical SMILES for 2-[2-(1H-indol-3-yl)ethylamino]-5-phenylbenzoic acid is O=C(O)c1cc(-c2ccccc2)ccc1NCCc1c[nH]c2ccccc12.
What is the InChIKey of 2-[2-(1H-indol-3-yl)ethylamino]-5-phenylbenzoic acid?
The InChIKey is AHQDHQJNZMIGFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O2/c26-23(27)20-14-17(16-6-2-1-3-7-16)10-11-22(20)24-13-12-18-15-25-21-9-5-4-8-19(18)21/h1-11,14-15,24-25H,12-13H2,(H,26,27).
What are the key properties of 2-[2-(1H-indol-3-yl)ethylamino]-5-phenylbenzoic acid?
2-[2-(1H-indol-3-yl)ethylamino]-5-phenylbenzoic acid has a molecular weight of 356.43 g/mol, XLogP of 5.19, 6 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]-5-phenylbenzoic acid is sourced from PubChem (CID 170655454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).