[3-[3-ethoxycarbonyl-2-methyl-1-(4-methylphenyl)indol-5-yl]oxy-2-hydroxypropyl]-(2-hydroxyethyl)azanium

C24H31N2O5+ — CID 4135752

IUPAC[3-[3-ethoxycarbonyl-2-methyl-1-(4-methylphenyl)indol-5-yl]oxy-2-hydroxypropyl]-(2-hydroxyethyl)azanium
SMILESCCOC(=O)c1c(C)n(-c2ccc(C)cc2)c2ccc(OCC(O)C[NH2+]CCO)cc12
InChIInChI=1S/C24H30N2O5/c1-4-30-24(29)23-17(3)26(18-7-5-16(2)6-8-18)22-10-9-20(13-21(22)23)31-15-19(28)14-25-11-12-27/h5-10,13,19,25,27-28H,4,11-12,14-15H2,1-3H3/p+1
InChIKeyXCWISVDRIBSOGX-UHFFFAOYSA-O
MW427.52 g/mol
LogP1.72
Rot. Bonds10

About [3-[3-ethoxycarbonyl-2-methyl-1-(4-methylphenyl)indol-5-yl]oxy-2-hydroxypropyl]-(2-hydroxyethyl)azanium

[3-[3-ethoxycarbonyl-2-methyl-1-(4-methylphenyl)indol-5-yl]oxy-2-hydroxypropyl]-(2-hydroxyethyl)azanium (PubChem CID 4135752) has the molecular formula C24H31N2O5+ and a molecular weight of 427.52 g/mol. Its IUPAC name is [3-[3-ethoxycarbonyl-2-methyl-1-(4-methylphenyl)indol-5-yl]oxy-2-hydroxypropyl]-(2-hydroxyethyl)azanium.

Molecular Properties

Compound Name[3-[3-ethoxycarbonyl-2-methyl-1-(4-methylphenyl)indol-5-yl]oxy-2-hydroxypropyl]-(2-hydroxyethyl)azanium
PubChem CID4135752
Molecular FormulaC24H31N2O5+
Molecular Weight427.52 g/mol
Exact Mass427.22
IUPAC Name[3-[3-ethoxycarbonyl-2-methyl-1-(4-methylphenyl)indol-5-yl]oxy-2-hydroxypropyl]-(2-hydroxyethyl)azanium
SMILESCCOC(=O)c1c(C)n(-c2ccc(C)cc2)c2ccc(OCC(O)C[NH2+]CCO)cc12
InChIInChI=1S/C24H30N2O5/c1-4-30-24(29)23-17(3)26(18-7-5-16(2)6-8-18)22-10-9-20(13-21(22)23)31-15-19(28)14-25-11-12-27/h5-10,13,19,25,27-28H,4,11-12,14-15H2,1-3H3/p+1
InChIKeyXCWISVDRIBSOGX-UHFFFAOYSA-O
XLogP1.72
TPSA97.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.52
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-[(2R)-3-(tert-butylamino)-2-hydroxypropoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate
CID 51396686
ethyl 5-[(2S)-2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate
CID 1180111
ethyl 5-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-yl)propoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate
CID 1180103
ethyl 5-[3-(4-chloroanilino)-2-hydroxypropoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate
CID 5083162
ethyl 5-[(2R)-3-(benzylamino)-2-hydroxypropoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate
CID 1180098
ethyl 5-[(2R)-2-hydroxy-3-[(2R)-2-methylpiperidin-1-yl]propoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate
CID 124767416
ethyl 5-[(2S)-2-hydroxy-3-[[(2S)-oxolan-2-yl]methylamino]propoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate
CID 41141099
ethyl 5-[2-(dimethylamino)ethoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate
CID 23768342
ethyl 5-[(2R)-2-hydroxy-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate
CID 98183256
ethyl 5-(2-ethoxy-2-oxoethoxy)-1-(4-ethoxyphenyl)-2-methylindole-3-carboxylate
CID 1038232
ethyl 1-(4-methoxyphenyl)-2-methyl-5-(2-phenoxyethoxy)indole-3-carboxylate
CID 2076757
ethyl 1-(4-ethoxyphenyl)-2-methyl-5-prop-2-enoxyindole-3-carboxylate
CID 2076805

Frequently Asked Questions

What is the IUPAC name of [3-[3-ethoxycarbonyl-2-methyl-1-(4-methylphenyl)indol-5-yl]oxy-2-hydroxypropyl]-(2-hydroxyethyl)azanium?
The IUPAC name of [3-[3-ethoxycarbonyl-2-methyl-1-(4-methylphenyl)indol-5-yl]oxy-2-hydroxypropyl]-(2-hydroxyethyl)azanium (CID 4135752) is [3-[3-ethoxycarbonyl-2-methyl-1-(4-methylphenyl)indol-5-yl]oxy-2-hydroxypropyl]-(2-hydroxyethyl)azanium.
What is the SMILES notation for [3-[3-ethoxycarbonyl-2-methyl-1-(4-methylphenyl)indol-5-yl]oxy-2-hydroxypropyl]-(2-hydroxyethyl)azanium?
The canonical SMILES for [3-[3-ethoxycarbonyl-2-methyl-1-(4-methylphenyl)indol-5-yl]oxy-2-hydroxypropyl]-(2-hydroxyethyl)azanium is CCOC(=O)c1c(C)n(-c2ccc(C)cc2)c2ccc(OCC(O)C[NH2+]CCO)cc12.
What is the InChIKey of [3-[3-ethoxycarbonyl-2-methyl-1-(4-methylphenyl)indol-5-yl]oxy-2-hydroxypropyl]-(2-hydroxyethyl)azanium?
The InChIKey is XCWISVDRIBSOGX-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H30N2O5/c1-4-30-24(29)23-17(3)26(18-7-5-16(2)6-8-18)22-10-9-20(13-21(22)23)31-15-19(28)14-25-11-12-27/h5-10,13,19,25,27-28H,4,11-12,14-15H2,1-3H3/p+1.
What are the key properties of [3-[3-ethoxycarbonyl-2-methyl-1-(4-methylphenyl)indol-5-yl]oxy-2-hydroxypropyl]-(2-hydroxyethyl)azanium?
[3-[3-ethoxycarbonyl-2-methyl-1-(4-methylphenyl)indol-5-yl]oxy-2-hydroxypropyl]-(2-hydroxyethyl)azanium has a molecular weight of 427.52 g/mol, XLogP of 1.72, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-ethoxycarbonyl-2-methyl-1-(4-methylphenyl)indol-5-yl]oxy-2-hydroxypropyl]-(2-hydroxyethyl)azanium is sourced from PubChem (CID 4135752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).