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

C19H20N2O2S — CID 170655458

IUPAC5-ethylsulfanyl-2-[2-(1H-indol-3-yl)ethylamino]benzoic acid
SMILESCCSc1ccc(NCCc2c[nH]c3ccccc23)c(C(=O)O)c1
InChIInChI=1S/C19H20N2O2S/c1-2-24-14-7-8-18(16(11-14)19(22)23)20-10-9-13-12-21-17-6-4-3-5-15(13)17/h3-8,11-12,20-21H,2,9-10H2,1H3,(H,22,23)
InChIKeyVTGGDGPSGWTYBT-UHFFFAOYSA-N
MW340.45 g/mol
LogP4.63
Rot. Bonds7

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

5-ethylsulfanyl-2-[2-(1H-indol-3-yl)ethylamino]benzoic acid (PubChem CID 170655458) has the molecular formula C19H20N2O2S and a molecular weight of 340.45 g/mol. Its IUPAC name is 5-ethylsulfanyl-2-[2-(1H-indol-3-yl)ethylamino]benzoic acid.

Molecular Properties

Compound Name5-ethylsulfanyl-2-[2-(1H-indol-3-yl)ethylamino]benzoic acid
PubChem CID170655458
Molecular FormulaC19H20N2O2S
Molecular Weight340.45 g/mol
Exact Mass340.12
IUPAC Name5-ethylsulfanyl-2-[2-(1H-indol-3-yl)ethylamino]benzoic acid
SMILESCCSc1ccc(NCCc2c[nH]c3ccccc23)c(C(=O)O)c1
InChIInChI=1S/C19H20N2O2S/c1-2-24-14-7-8-18(16(11-14)19(22)23)20-10-9-13-12-21-17-6-4-3-5-15(13)17/h3-8,11-12,20-21H,2,9-10H2,1H3,(H,22,23)
InChIKeyVTGGDGPSGWTYBT-UHFFFAOYSA-N
XLogP4.63
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 5-ethylsulfanyl-2-[2-(1H-indol-3-yl)ethylamino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-(1H-indol-3-yl)ethylamino]-5-methylbenzoic acid
CID 170655465
3-[2-(1H-indol-3-yl)ethylamino]naphthalene-2-carboxylic acid
CID 171034152
4-amino-2-[2-(1H-indol-3-yl)ethylamino]-5-nitrobenzoic acid
CID 170655504
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
2-[2-(7-hydroxy-1H-indol-3-yl)ethylamino]-5-(trifluoromethyl)benzoic acid
CID 171034141
2-[2-(1H-indol-3-yl)ethylamino]-6-(trifluoromethyl)benzoic acid
CID 170655480
5-bromo-2-ethoxy-N-[2-(1H-indol-3-yl)ethyl]aniline
CID 1259485
(E)-but-2-enedioic acid;bis(N-ethyl-2-(1H-indol-3-yl)ethanamine)
CID 172871952
2-chloro-N-[2-(1H-indol-3-yl)ethyl]aniline
CID 171397349
carbamic acid;N-[2-(1H-indol-3-yl)ethyl]hydroxylamine
CID 158434815
3-(2,4-dimethylanilino)-N-[2-(1H-indol-3-yl)ethyl]propanamide
CID 109027411

Frequently Asked Questions

What is the IUPAC name of 5-ethylsulfanyl-2-[2-(1H-indol-3-yl)ethylamino]benzoic acid?
The IUPAC name of 5-ethylsulfanyl-2-[2-(1H-indol-3-yl)ethylamino]benzoic acid (CID 170655458) is 5-ethylsulfanyl-2-[2-(1H-indol-3-yl)ethylamino]benzoic acid.
What is the SMILES notation for 5-ethylsulfanyl-2-[2-(1H-indol-3-yl)ethylamino]benzoic acid?
The canonical SMILES for 5-ethylsulfanyl-2-[2-(1H-indol-3-yl)ethylamino]benzoic acid is CCSc1ccc(NCCc2c[nH]c3ccccc23)c(C(=O)O)c1.
What is the InChIKey of 5-ethylsulfanyl-2-[2-(1H-indol-3-yl)ethylamino]benzoic acid?
The InChIKey is VTGGDGPSGWTYBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O2S/c1-2-24-14-7-8-18(16(11-14)19(22)23)20-10-9-13-12-21-17-6-4-3-5-15(13)17/h3-8,11-12,20-21H,2,9-10H2,1H3,(H,22,23).
What are the key properties of 5-ethylsulfanyl-2-[2-(1H-indol-3-yl)ethylamino]benzoic acid?
5-ethylsulfanyl-2-[2-(1H-indol-3-yl)ethylamino]benzoic acid has a molecular weight of 340.45 g/mol, XLogP of 4.63, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylsulfanyl-2-[2-(1H-indol-3-yl)ethylamino]benzoic acid is sourced from PubChem (CID 170655458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).