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

C20H22N2O2 — CID 170655459

IUPAC2-[2-(1H-indol-3-yl)ethylamino]-5-propan-2-ylbenzoic acid
SMILESCC(C)c1ccc(NCCc2c[nH]c3ccccc23)c(C(=O)O)c1
InChIInChI=1S/C20H22N2O2/c1-13(2)14-7-8-19(17(11-14)20(23)24)21-10-9-15-12-22-18-6-4-3-5-16(15)18/h3-8,11-13,21-22H,9-10H2,1-2H3,(H,23,24)
InChIKeyYXIRQCFECHWMNE-UHFFFAOYSA-N
MW322.41 g/mol
LogP4.64
Rot. Bonds6

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

2-[2-(1H-indol-3-yl)ethylamino]-5-propan-2-ylbenzoic acid (PubChem CID 170655459) 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-propan-2-ylbenzoic acid.

Molecular Properties

Compound Name2-[2-(1H-indol-3-yl)ethylamino]-5-propan-2-ylbenzoic acid
PubChem CID170655459
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC Name2-[2-(1H-indol-3-yl)ethylamino]-5-propan-2-ylbenzoic acid
SMILESCC(C)c1ccc(NCCc2c[nH]c3ccccc23)c(C(=O)O)c1
InChIInChI=1S/C20H22N2O2/c1-13(2)14-7-8-19(17(11-14)20(23)24)21-10-9-15-12-22-18-6-4-3-5-16(15)18/h3-8,11-13,21-22H,9-10H2,1-2H3,(H,23,24)
InChIKeyYXIRQCFECHWMNE-UHFFFAOYSA-N
XLogP4.64
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 54.64
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-propan-2-ylbenzoic acid?
The IUPAC name of 2-[2-(1H-indol-3-yl)ethylamino]-5-propan-2-ylbenzoic acid (CID 170655459) is 2-[2-(1H-indol-3-yl)ethylamino]-5-propan-2-ylbenzoic acid.
What is the SMILES notation for 2-[2-(1H-indol-3-yl)ethylamino]-5-propan-2-ylbenzoic acid?
The canonical SMILES for 2-[2-(1H-indol-3-yl)ethylamino]-5-propan-2-ylbenzoic acid is CC(C)c1ccc(NCCc2c[nH]c3ccccc23)c(C(=O)O)c1.
What is the InChIKey of 2-[2-(1H-indol-3-yl)ethylamino]-5-propan-2-ylbenzoic acid?
The InChIKey is YXIRQCFECHWMNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2/c1-13(2)14-7-8-19(17(11-14)20(23)24)21-10-9-15-12-22-18-6-4-3-5-16(15)18/h3-8,11-13,21-22H,9-10H2,1-2H3,(H,23,24).
What are the key properties of 2-[2-(1H-indol-3-yl)ethylamino]-5-propan-2-ylbenzoic acid?
2-[2-(1H-indol-3-yl)ethylamino]-5-propan-2-ylbenzoic acid has a molecular weight of 322.41 g/mol, XLogP of 4.64, 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-propan-2-ylbenzoic acid is sourced from PubChem (CID 170655459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).