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

C21H26N2O4S — CID 88779466

IUPAC2-hydroxy-3-[1-[2-(2-methyl-3-sulfanylphenoxy)ethylamino]propoxy]-2,3-dihydroindole-1-carbaldehyde
SMILESCCC(NCCOc1cccc(S)c1C)OC1c2ccccc2N(C=O)C1O
InChIInChI=1S/C21H26N2O4S/c1-3-19(22-11-12-26-17-9-6-10-18(28)14(17)2)27-20-15-7-4-5-8-16(15)23(13-24)21(20)25/h4-10,13,19-22,25,28H,3,11-12H2,1-2H3
InChIKeyRWPASRAKGGEPME-UHFFFAOYSA-N
MW402.52 g/mol
LogP3.04
Rot. Bonds9

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

2-hydroxy-3-[1-[2-(2-methyl-3-sulfanylphenoxy)ethylamino]propoxy]-2,3-dihydroindole-1-carbaldehyde (PubChem CID 88779466) has the molecular formula C21H26N2O4S and a molecular weight of 402.52 g/mol. Its IUPAC name is 2-hydroxy-3-[1-[2-(2-methyl-3-sulfanylphenoxy)ethylamino]propoxy]-2,3-dihydroindole-1-carbaldehyde.

Molecular Properties

Compound Name2-hydroxy-3-[1-[2-(2-methyl-3-sulfanylphenoxy)ethylamino]propoxy]-2,3-dihydroindole-1-carbaldehyde
PubChem CID88779466
Molecular FormulaC21H26N2O4S
Molecular Weight402.52 g/mol
Exact Mass402.16
IUPAC Name2-hydroxy-3-[1-[2-(2-methyl-3-sulfanylphenoxy)ethylamino]propoxy]-2,3-dihydroindole-1-carbaldehyde
SMILESCCC(NCCOc1cccc(S)c1C)OC1c2ccccc2N(C=O)C1O
InChIInChI=1S/C21H26N2O4S/c1-3-19(22-11-12-26-17-9-6-10-18(28)14(17)2)27-20-15-7-4-5-8-16(15)23(13-24)21(20)25/h4-10,13,19-22,25,28H,3,11-12H2,1-2H3
InChIKeyRWPASRAKGGEPME-UHFFFAOYSA-N
XLogP3.04
TPSA71.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-hydroxy-3-[1-[2-(2-methyl-3-sulfanylphenoxy)ethylamino]propoxy]-2,3-dihydroindole-1-carbaldehyde 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-hydroxy-3-[3-[2-(2-methylsulfanylphenoxy)ethylamino]propoxy]-2,3-dihydroindole-1-carbaldehyde
CID 88779467
N-[2-(2-methyl-3-nitrophenoxy)ethyl]propan-2-amine
CID 43437967
3-(2-methyl-3-nitrophenoxy)-N-propan-2-ylpropan-1-amine
CID 43381859
(2S,3S)-3-methyl-2-[2-(2-nitrophenoxy)ethylamino]pentanoic acid
CID 122100115
2-(2,3-dimethylphenoxy)-N-ethylethanamine;hydrochloride
CID 75531600
4-(2-methyl-3-nitrophenoxy)-2-(propylamino)butanamide
CID 63041100
N-[2-(2-prop-2-enylphenoxy)ethyl]butan-2-amine
CID 2934658
(2S)-3-hydroxy-2-[3-[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenoxy]propylamino]propanoic acid
CID 134282371
N-methyl-2-(2-methyl-3-nitrophenoxy)ethanamine
CID 43437970
N-[2-(2-chlorophenoxy)ethyl]-1-methyl-2,3-dioxo-4H-quinoline-4-carboxamide
CID 71548529
4-(3-hydroxy-3-methylbutoxy)-9H-fluorene-9-carbaldehyde
CID 175326415
N-[2-(2,3-dimethylphenoxy)ethyl]propane-1-sulfonamide
CID 113100955

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-[1-[2-(2-methyl-3-sulfanylphenoxy)ethylamino]propoxy]-2,3-dihydroindole-1-carbaldehyde?
The IUPAC name of 2-hydroxy-3-[1-[2-(2-methyl-3-sulfanylphenoxy)ethylamino]propoxy]-2,3-dihydroindole-1-carbaldehyde (CID 88779466) is 2-hydroxy-3-[1-[2-(2-methyl-3-sulfanylphenoxy)ethylamino]propoxy]-2,3-dihydroindole-1-carbaldehyde.
What is the SMILES notation for 2-hydroxy-3-[1-[2-(2-methyl-3-sulfanylphenoxy)ethylamino]propoxy]-2,3-dihydroindole-1-carbaldehyde?
The canonical SMILES for 2-hydroxy-3-[1-[2-(2-methyl-3-sulfanylphenoxy)ethylamino]propoxy]-2,3-dihydroindole-1-carbaldehyde is CCC(NCCOc1cccc(S)c1C)OC1c2ccccc2N(C=O)C1O.
What is the InChIKey of 2-hydroxy-3-[1-[2-(2-methyl-3-sulfanylphenoxy)ethylamino]propoxy]-2,3-dihydroindole-1-carbaldehyde?
The InChIKey is RWPASRAKGGEPME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4S/c1-3-19(22-11-12-26-17-9-6-10-18(28)14(17)2)27-20-15-7-4-5-8-16(15)23(13-24)21(20)25/h4-10,13,19-22,25,28H,3,11-12H2,1-2H3.
What are the key properties of 2-hydroxy-3-[1-[2-(2-methyl-3-sulfanylphenoxy)ethylamino]propoxy]-2,3-dihydroindole-1-carbaldehyde?
2-hydroxy-3-[1-[2-(2-methyl-3-sulfanylphenoxy)ethylamino]propoxy]-2,3-dihydroindole-1-carbaldehyde has a molecular weight of 402.52 g/mol, XLogP of 3.04, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-[1-[2-(2-methyl-3-sulfanylphenoxy)ethylamino]propoxy]-2,3-dihydroindole-1-carbaldehyde is sourced from PubChem (CID 88779466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).