ethyl 5-[3-(dicyclohexylamino)-2-hydroxypropoxy]-1,2-dimethylindole-3-carboxylate

C28H42N2O4 — CID 17028326

IUPACethyl 5-[3-(dicyclohexylamino)-2-hydroxypropoxy]-1,2-dimethylindole-3-carboxylate
SMILESCCOC(=O)c1c(C)n(C)c2ccc(OCC(O)CN(C3CCCCC3)C3CCCCC3)cc12
InChIInChI=1S/C28H42N2O4/c1-4-33-28(32)27-20(2)29(3)26-16-15-24(17-25(26)27)34-19-23(31)18-30(21-11-7-5-8-12-21)22-13-9-6-10-14-22/h15-17,21-23,31H,4-14,18-19H2,1-3H3
InChIKeyMYCMAMOQCVUUPV-UHFFFAOYSA-N
MW470.65 g/mol
LogP5.37
Rot. Bonds9

About ethyl 5-[3-(dicyclohexylamino)-2-hydroxypropoxy]-1,2-dimethylindole-3-carboxylate

ethyl 5-[3-(dicyclohexylamino)-2-hydroxypropoxy]-1,2-dimethylindole-3-carboxylate (PubChem CID 17028326) has the molecular formula C28H42N2O4 and a molecular weight of 470.65 g/mol. Its IUPAC name is ethyl 5-[3-(dicyclohexylamino)-2-hydroxypropoxy]-1,2-dimethylindole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[3-(dicyclohexylamino)-2-hydroxypropoxy]-1,2-dimethylindole-3-carboxylate
PubChem CID17028326
Molecular FormulaC28H42N2O4
Molecular Weight470.65 g/mol
Exact Mass470.31
IUPAC Nameethyl 5-[3-(dicyclohexylamino)-2-hydroxypropoxy]-1,2-dimethylindole-3-carboxylate
SMILESCCOC(=O)c1c(C)n(C)c2ccc(OCC(O)CN(C3CCCCC3)C3CCCCC3)cc12
InChIInChI=1S/C28H42N2O4/c1-4-33-28(32)27-20(2)29(3)26-16-15-24(17-25(26)27)34-19-23(31)18-30(21-11-7-5-8-12-21)22-13-9-6-10-14-22/h15-17,21-23,31H,4-14,18-19H2,1-3H3
InChIKeyMYCMAMOQCVUUPV-UHFFFAOYSA-N
XLogP5.37
TPSA63.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.65
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-(dicyclohexylamino)-2-hydroxypropoxy]-1,2-dimethylindole-3-carboxylate?
The IUPAC name of ethyl 5-[3-(dicyclohexylamino)-2-hydroxypropoxy]-1,2-dimethylindole-3-carboxylate (CID 17028326) is ethyl 5-[3-(dicyclohexylamino)-2-hydroxypropoxy]-1,2-dimethylindole-3-carboxylate.
What is the SMILES notation for ethyl 5-[3-(dicyclohexylamino)-2-hydroxypropoxy]-1,2-dimethylindole-3-carboxylate?
The canonical SMILES for ethyl 5-[3-(dicyclohexylamino)-2-hydroxypropoxy]-1,2-dimethylindole-3-carboxylate is CCOC(=O)c1c(C)n(C)c2ccc(OCC(O)CN(C3CCCCC3)C3CCCCC3)cc12.
What is the InChIKey of ethyl 5-[3-(dicyclohexylamino)-2-hydroxypropoxy]-1,2-dimethylindole-3-carboxylate?
The InChIKey is MYCMAMOQCVUUPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N2O4/c1-4-33-28(32)27-20(2)29(3)26-16-15-24(17-25(26)27)34-19-23(31)18-30(21-11-7-5-8-12-21)22-13-9-6-10-14-22/h15-17,21-23,31H,4-14,18-19H2,1-3H3.
What are the key properties of ethyl 5-[3-(dicyclohexylamino)-2-hydroxypropoxy]-1,2-dimethylindole-3-carboxylate?
ethyl 5-[3-(dicyclohexylamino)-2-hydroxypropoxy]-1,2-dimethylindole-3-carboxylate has a molecular weight of 470.65 g/mol, XLogP of 5.37, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[3-(dicyclohexylamino)-2-hydroxypropoxy]-1,2-dimethylindole-3-carboxylate is sourced from PubChem (CID 17028326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).