2-hydroxy-3-[3-[2-(2-methylsulfanylphenoxy)ethylamino]propoxy]-2,3-dihydroindole-1-carbaldehyde

C21H26N2O4S — CID 88779467

IUPAC2-hydroxy-3-[3-[2-(2-methylsulfanylphenoxy)ethylamino]propoxy]-2,3-dihydroindole-1-carbaldehyde
SMILESCSc1ccccc1OCCNCCCOC1c2ccccc2N(C=O)C1O
InChIInChI=1S/C21H26N2O4S/c1-28-19-10-5-4-9-18(19)26-14-12-22-11-6-13-27-20-16-7-2-3-8-17(16)23(15-24)21(20)25/h2-5,7-10,15,20-22,25H,6,11-14H2,1H3
InChIKeyGHSSFBHZASRUEF-UHFFFAOYSA-N
MW402.52 g/mol
LogP2.82
Rot. Bonds11

About 2-hydroxy-3-[3-[2-(2-methylsulfanylphenoxy)ethylamino]propoxy]-2,3-dihydroindole-1-carbaldehyde

2-hydroxy-3-[3-[2-(2-methylsulfanylphenoxy)ethylamino]propoxy]-2,3-dihydroindole-1-carbaldehyde (PubChem CID 88779467) has the molecular formula C21H26N2O4S and a molecular weight of 402.52 g/mol. Its IUPAC name is 2-hydroxy-3-[3-[2-(2-methylsulfanylphenoxy)ethylamino]propoxy]-2,3-dihydroindole-1-carbaldehyde.

Molecular Properties

Compound Name2-hydroxy-3-[3-[2-(2-methylsulfanylphenoxy)ethylamino]propoxy]-2,3-dihydroindole-1-carbaldehyde
PubChem CID88779467
Molecular FormulaC21H26N2O4S
Molecular Weight402.52 g/mol
Exact Mass402.16
IUPAC Name2-hydroxy-3-[3-[2-(2-methylsulfanylphenoxy)ethylamino]propoxy]-2,3-dihydroindole-1-carbaldehyde
SMILESCSc1ccccc1OCCNCCCOC1c2ccccc2N(C=O)C1O
InChIInChI=1S/C21H26N2O4S/c1-28-19-10-5-4-9-18(19)26-14-12-22-11-6-13-27-20-16-7-2-3-8-17(16)23(15-24)21(20)25/h2-5,7-10,15,20-22,25H,6,11-14H2,1H3
InChIKeyGHSSFBHZASRUEF-UHFFFAOYSA-N
XLogP2.82
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N',N'-dimethyl-N-[2-(2-methylsulfanylphenoxy)ethyl]propane-1,3-diamine
CID 55244631
2-hydroxy-3-[1-[2-(2-methyl-3-sulfanylphenoxy)ethylamino]propoxy]-2,3-dihydroindole-1-carbaldehyde
CID 88779466
3-(2-methylsulfanylphenoxy)propan-1-ol
CID 63648478
methyl 3-(2-methylsulfanylphenoxy)propanoate
CID 63648637
N-[2-(2-methylsulfanylphenoxy)ethyl]cyclohexanamine
CID 63649255
1-methoxy-3-(2-methylsulfanylphenoxy)propan-2-one
CID 107508154
2-methyl-N-[2-(2-methylsulfanylphenoxy)ethyl]butan-2-amine
CID 63649567
3-(2-ethylphenoxy)-N-(2-methoxyethyl)propan-1-amine
CID 55093398
5-[2-(2-methoxyphenoxy)ethylamino]pentan-2-ol
CID 114147540
2-[2-(3-methoxypropylamino)ethoxy]benzoic acid
CID 103237137
4-bromo-N-[2-(2-methylsulfanylphenoxy)ethyl]aniline
CID 63648942
N-cyclopropyl-4-[2-(2-methoxyphenoxy)ethylamino]butanamide
CID 79379590

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-[3-[2-(2-methylsulfanylphenoxy)ethylamino]propoxy]-2,3-dihydroindole-1-carbaldehyde?
The IUPAC name of 2-hydroxy-3-[3-[2-(2-methylsulfanylphenoxy)ethylamino]propoxy]-2,3-dihydroindole-1-carbaldehyde (CID 88779467) is 2-hydroxy-3-[3-[2-(2-methylsulfanylphenoxy)ethylamino]propoxy]-2,3-dihydroindole-1-carbaldehyde.
What is the SMILES notation for 2-hydroxy-3-[3-[2-(2-methylsulfanylphenoxy)ethylamino]propoxy]-2,3-dihydroindole-1-carbaldehyde?
The canonical SMILES for 2-hydroxy-3-[3-[2-(2-methylsulfanylphenoxy)ethylamino]propoxy]-2,3-dihydroindole-1-carbaldehyde is CSc1ccccc1OCCNCCCOC1c2ccccc2N(C=O)C1O.
What is the InChIKey of 2-hydroxy-3-[3-[2-(2-methylsulfanylphenoxy)ethylamino]propoxy]-2,3-dihydroindole-1-carbaldehyde?
The InChIKey is GHSSFBHZASRUEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4S/c1-28-19-10-5-4-9-18(19)26-14-12-22-11-6-13-27-20-16-7-2-3-8-17(16)23(15-24)21(20)25/h2-5,7-10,15,20-22,25H,6,11-14H2,1H3.
What are the key properties of 2-hydroxy-3-[3-[2-(2-methylsulfanylphenoxy)ethylamino]propoxy]-2,3-dihydroindole-1-carbaldehyde?
2-hydroxy-3-[3-[2-(2-methylsulfanylphenoxy)ethylamino]propoxy]-2,3-dihydroindole-1-carbaldehyde has a molecular weight of 402.52 g/mol, XLogP of 2.82, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-[3-[2-(2-methylsulfanylphenoxy)ethylamino]propoxy]-2,3-dihydroindole-1-carbaldehyde is sourced from PubChem (CID 88779467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).