ethyl 5-[3-(4-chloroanilino)-2-hydroxypropoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate

C28H29ClN2O4 — CID 5083162

IUPACethyl 5-[3-(4-chloroanilino)-2-hydroxypropoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate
SMILESCCOC(=O)c1c(C)n(-c2ccc(C)cc2)c2ccc(OCC(O)CNc3ccc(Cl)cc3)cc12
InChIInChI=1S/C28H29ClN2O4/c1-4-34-28(33)27-19(3)31(22-11-5-18(2)6-12-22)26-14-13-24(15-25(26)27)35-17-23(32)16-30-21-9-7-20(29)8-10-21/h5-15,23,30,32H,4,16-17H2,1-3H3
InChIKeyKPPOGJJKVWKXOM-UHFFFAOYSA-N
MW493.00 g/mol
LogP5.93
Rot. Bonds9

About ethyl 5-[3-(4-chloroanilino)-2-hydroxypropoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate

ethyl 5-[3-(4-chloroanilino)-2-hydroxypropoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate (PubChem CID 5083162) has the molecular formula C28H29ClN2O4 and a molecular weight of 493.00 g/mol. Its IUPAC name is ethyl 5-[3-(4-chloroanilino)-2-hydroxypropoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[3-(4-chloroanilino)-2-hydroxypropoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate
PubChem CID5083162
Molecular FormulaC28H29ClN2O4
Molecular Weight493.00 g/mol
Exact Mass492.18
IUPAC Nameethyl 5-[3-(4-chloroanilino)-2-hydroxypropoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate
SMILESCCOC(=O)c1c(C)n(-c2ccc(C)cc2)c2ccc(OCC(O)CNc3ccc(Cl)cc3)cc12
InChIInChI=1S/C28H29ClN2O4/c1-4-34-28(33)27-19(3)31(22-11-5-18(2)6-12-22)26-14-13-24(15-25(26)27)35-17-23(32)16-30-21-9-7-20(29)8-10-21/h5-15,23,30,32H,4,16-17H2,1-3H3
InChIKeyKPPOGJJKVWKXOM-UHFFFAOYSA-N
XLogP5.93
TPSA72.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.00
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-[(2R)-3-(benzylamino)-2-hydroxypropoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate
CID 1180098
ethyl 5-[(2S)-3-anilino-2-hydroxypropoxy]-1,2-dimethylindole-3-carboxylate
CID 1091088
[3-[3-ethoxycarbonyl-2-methyl-1-(4-methylphenyl)indol-5-yl]oxy-2-hydroxypropyl]-(2-hydroxyethyl)azanium
CID 4135752
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-[[(2S)-oxolan-2-yl]methylamino]propoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate
CID 41141099
ethyl 5-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-yl)propoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate
CID 1180103
ethyl 5-[(2R)-2-hydroxy-3-[(2R)-2-methylpiperidin-1-yl]propoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate
CID 124767416
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 5-[3-(cyclopentylamino)-2-hydroxypropoxy]-1,2-dimethylindole-3-carboxylate
CID 17028311

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-(4-chloroanilino)-2-hydroxypropoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate?
The IUPAC name of ethyl 5-[3-(4-chloroanilino)-2-hydroxypropoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate (CID 5083162) is ethyl 5-[3-(4-chloroanilino)-2-hydroxypropoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate.
What is the SMILES notation for ethyl 5-[3-(4-chloroanilino)-2-hydroxypropoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate?
The canonical SMILES for ethyl 5-[3-(4-chloroanilino)-2-hydroxypropoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate is CCOC(=O)c1c(C)n(-c2ccc(C)cc2)c2ccc(OCC(O)CNc3ccc(Cl)cc3)cc12.
What is the InChIKey of ethyl 5-[3-(4-chloroanilino)-2-hydroxypropoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate?
The InChIKey is KPPOGJJKVWKXOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN2O4/c1-4-34-28(33)27-19(3)31(22-11-5-18(2)6-12-22)26-14-13-24(15-25(26)27)35-17-23(32)16-30-21-9-7-20(29)8-10-21/h5-15,23,30,32H,4,16-17H2,1-3H3.
What are the key properties of ethyl 5-[3-(4-chloroanilino)-2-hydroxypropoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate?
ethyl 5-[3-(4-chloroanilino)-2-hydroxypropoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate has a molecular weight of 493.00 g/mol, XLogP of 5.93, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[3-(4-chloroanilino)-2-hydroxypropoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate is sourced from PubChem (CID 5083162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).