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

C20H22N2O2 — CID 170655484

IUPAC2-[2-(1H-indol-3-yl)ethylamino]-5-propylbenzoic acid
SMILESCCCc1ccc(NCCc2c[nH]c3ccccc23)c(C(=O)O)c1
InChIInChI=1S/C20H22N2O2/c1-2-5-14-8-9-19(17(12-14)20(23)24)21-11-10-15-13-22-18-7-4-3-6-16(15)18/h3-4,6-9,12-13,21-22H,2,5,10-11H2,1H3,(H,23,24)
InChIKeyJIGPITHDVIRHPC-UHFFFAOYSA-N
MW322.41 g/mol
LogP4.47
Rot. Bonds7

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

2-[2-(1H-indol-3-yl)ethylamino]-5-propylbenzoic acid (PubChem CID 170655484) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is 2-[2-(1H-indol-3-yl)ethylamino]-5-propylbenzoic acid.

Molecular Properties

Compound Name2-[2-(1H-indol-3-yl)ethylamino]-5-propylbenzoic acid
PubChem CID170655484
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC Name2-[2-(1H-indol-3-yl)ethylamino]-5-propylbenzoic acid
SMILESCCCc1ccc(NCCc2c[nH]c3ccccc23)c(C(=O)O)c1
InChIInChI=1S/C20H22N2O2/c1-2-5-14-8-9-19(17(12-14)20(23)24)21-11-10-15-13-22-18-7-4-3-6-16(15)18/h3-4,6-9,12-13,21-22H,2,5,10-11H2,1H3,(H,23,24)
InChIKeyJIGPITHDVIRHPC-UHFFFAOYSA-N
XLogP4.47
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 54.47
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-propylbenzoic acid?
The IUPAC name of 2-[2-(1H-indol-3-yl)ethylamino]-5-propylbenzoic acid (CID 170655484) is 2-[2-(1H-indol-3-yl)ethylamino]-5-propylbenzoic acid.
What is the SMILES notation for 2-[2-(1H-indol-3-yl)ethylamino]-5-propylbenzoic acid?
The canonical SMILES for 2-[2-(1H-indol-3-yl)ethylamino]-5-propylbenzoic acid is CCCc1ccc(NCCc2c[nH]c3ccccc23)c(C(=O)O)c1.
What is the InChIKey of 2-[2-(1H-indol-3-yl)ethylamino]-5-propylbenzoic acid?
The InChIKey is JIGPITHDVIRHPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2/c1-2-5-14-8-9-19(17(12-14)20(23)24)21-11-10-15-13-22-18-7-4-3-6-16(15)18/h3-4,6-9,12-13,21-22H,2,5,10-11H2,1H3,(H,23,24).
What are the key properties of 2-[2-(1H-indol-3-yl)ethylamino]-5-propylbenzoic acid?
2-[2-(1H-indol-3-yl)ethylamino]-5-propylbenzoic acid has a molecular weight of 322.41 g/mol, XLogP of 4.47, 7 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-propylbenzoic acid is sourced from PubChem (CID 170655484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).