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

C18H18N2O2 — CID 170655465

IUPAC2-[2-(1H-indol-3-yl)ethylamino]-5-methylbenzoic acid
SMILESCc1ccc(NCCc2c[nH]c3ccccc23)c(C(=O)O)c1
InChIInChI=1S/C18H18N2O2/c1-12-6-7-17(15(10-12)18(21)22)19-9-8-13-11-20-16-5-3-2-4-14(13)16/h2-7,10-11,19-20H,8-9H2,1H3,(H,21,22)
InChIKeyRHYOCKWXFDOWFX-UHFFFAOYSA-N
MW294.35 g/mol
LogP3.83
Rot. Bonds5

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

2-[2-(1H-indol-3-yl)ethylamino]-5-methylbenzoic acid (PubChem CID 170655465) has the molecular formula C18H18N2O2 and a molecular weight of 294.35 g/mol. Its IUPAC name is 2-[2-(1H-indol-3-yl)ethylamino]-5-methylbenzoic acid.

Molecular Properties

Compound Name2-[2-(1H-indol-3-yl)ethylamino]-5-methylbenzoic acid
PubChem CID170655465
Molecular FormulaC18H18N2O2
Molecular Weight294.35 g/mol
Exact Mass294.14
IUPAC Name2-[2-(1H-indol-3-yl)ethylamino]-5-methylbenzoic acid
SMILESCc1ccc(NCCc2c[nH]c3ccccc23)c(C(=O)O)c1
InChIInChI=1S/C18H18N2O2/c1-12-6-7-17(15(10-12)18(21)22)19-9-8-13-11-20-16-5-3-2-4-14(13)16/h2-7,10-11,19-20H,8-9H2,1H3,(H,21,22)
InChIKeyRHYOCKWXFDOWFX-UHFFFAOYSA-N
XLogP3.83
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

5-ethylsulfanyl-2-[2-(1H-indol-3-yl)ethylamino]benzoic acid
CID 170655458
3-[2-(1H-indol-3-yl)ethylamino]naphthalene-2-carboxylic acid
CID 171034152
3-(2,4-dimethylanilino)-N-[2-(1H-indol-3-yl)ethyl]propanamide
CID 109027411
4-amino-2-[2-(1H-indol-3-yl)ethylamino]-5-nitrobenzoic acid
CID 170655504
N-[2-(1H-indol-3-yl)ethyl]-2-methoxy-5-methylbenzamide
CID 17433152
2-[[6-[2-(1H-indol-3-yl)ethylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194862
N-[2-(1H-indol-3-yl)ethyl]-1H-indol-3-amine
CID 91539379
N-(2,4-dimethylphenyl)-3-[2-(1H-indol-3-yl)ethylamino]propanamide
CID 109027527
N'-(2,5-dimethylphenyl)-N-[2-(1H-indol-3-yl)ethyl]propanediamide
CID 50969885
N-(2,4-dimethylphenyl)-4-[2-(1H-indol-3-yl)ethylamino]pyridine-2-carboxamide
CID 109215351
N-[2-(1H-indol-3-yl)ethyl]-3,5-dimethyl-1H-indole-2-carboxamide
CID 84578480
carbamic acid;N-[2-(1H-indol-3-yl)ethyl]hydroxylamine
CID 158434815

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1H-indol-3-yl)ethylamino]-5-methylbenzoic acid?
The IUPAC name of 2-[2-(1H-indol-3-yl)ethylamino]-5-methylbenzoic acid (CID 170655465) is 2-[2-(1H-indol-3-yl)ethylamino]-5-methylbenzoic acid.
What is the SMILES notation for 2-[2-(1H-indol-3-yl)ethylamino]-5-methylbenzoic acid?
The canonical SMILES for 2-[2-(1H-indol-3-yl)ethylamino]-5-methylbenzoic acid is Cc1ccc(NCCc2c[nH]c3ccccc23)c(C(=O)O)c1.
What is the InChIKey of 2-[2-(1H-indol-3-yl)ethylamino]-5-methylbenzoic acid?
The InChIKey is RHYOCKWXFDOWFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2/c1-12-6-7-17(15(10-12)18(21)22)19-9-8-13-11-20-16-5-3-2-4-14(13)16/h2-7,10-11,19-20H,8-9H2,1H3,(H,21,22).
What are the key properties of 2-[2-(1H-indol-3-yl)ethylamino]-5-methylbenzoic acid?
2-[2-(1H-indol-3-yl)ethylamino]-5-methylbenzoic acid has a molecular weight of 294.35 g/mol, XLogP of 3.83, 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]-5-methylbenzoic acid is sourced from PubChem (CID 170655465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).