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

C22H32N2O4 — CID 4109523

IUPACethyl 5-[3-(azepan-1-yl)-2-hydroxypropoxy]-1,2-dimethylindole-3-carboxylate
SMILESCCOC(=O)c1c(C)n(C)c2ccc(OCC(O)CN3CCCCCC3)cc12
InChIInChI=1S/C22H32N2O4/c1-4-27-22(26)21-16(2)23(3)20-10-9-18(13-19(20)21)28-15-17(25)14-24-11-7-5-6-8-12-24/h9-10,13,17,25H,4-8,11-12,14-15H2,1-3H3
InChIKeyIIKRUGSPCFKOHE-UHFFFAOYSA-N
MW388.51 g/mol
LogP3.28
Rot. Bonds7

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

ethyl 5-[3-(azepan-1-yl)-2-hydroxypropoxy]-1,2-dimethylindole-3-carboxylate (PubChem CID 4109523) has the molecular formula C22H32N2O4 and a molecular weight of 388.51 g/mol. Its IUPAC name is ethyl 5-[3-(azepan-1-yl)-2-hydroxypropoxy]-1,2-dimethylindole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[3-(azepan-1-yl)-2-hydroxypropoxy]-1,2-dimethylindole-3-carboxylate
PubChem CID4109523
Molecular FormulaC22H32N2O4
Molecular Weight388.51 g/mol
Exact Mass388.24
IUPAC Nameethyl 5-[3-(azepan-1-yl)-2-hydroxypropoxy]-1,2-dimethylindole-3-carboxylate
SMILESCCOC(=O)c1c(C)n(C)c2ccc(OCC(O)CN3CCCCCC3)cc12
InChIInChI=1S/C22H32N2O4/c1-4-27-22(26)21-16(2)23(3)20-10-9-18(13-19(20)21)28-15-17(25)14-24-11-7-5-6-8-12-24/h9-10,13,17,25H,4-8,11-12,14-15H2,1-3H3
InChIKeyIIKRUGSPCFKOHE-UHFFFAOYSA-N
XLogP3.28
TPSA63.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-(azepan-1-yl)-2-hydroxypropoxy]-1,2-dimethylindole-3-carboxylate?
The IUPAC name of ethyl 5-[3-(azepan-1-yl)-2-hydroxypropoxy]-1,2-dimethylindole-3-carboxylate (CID 4109523) is ethyl 5-[3-(azepan-1-yl)-2-hydroxypropoxy]-1,2-dimethylindole-3-carboxylate.
What is the SMILES notation for ethyl 5-[3-(azepan-1-yl)-2-hydroxypropoxy]-1,2-dimethylindole-3-carboxylate?
The canonical SMILES for ethyl 5-[3-(azepan-1-yl)-2-hydroxypropoxy]-1,2-dimethylindole-3-carboxylate is CCOC(=O)c1c(C)n(C)c2ccc(OCC(O)CN3CCCCCC3)cc12.
What is the InChIKey of ethyl 5-[3-(azepan-1-yl)-2-hydroxypropoxy]-1,2-dimethylindole-3-carboxylate?
The InChIKey is IIKRUGSPCFKOHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O4/c1-4-27-22(26)21-16(2)23(3)20-10-9-18(13-19(20)21)28-15-17(25)14-24-11-7-5-6-8-12-24/h9-10,13,17,25H,4-8,11-12,14-15H2,1-3H3.
What are the key properties of ethyl 5-[3-(azepan-1-yl)-2-hydroxypropoxy]-1,2-dimethylindole-3-carboxylate?
ethyl 5-[3-(azepan-1-yl)-2-hydroxypropoxy]-1,2-dimethylindole-3-carboxylate has a molecular weight of 388.51 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[3-(azepan-1-yl)-2-hydroxypropoxy]-1,2-dimethylindole-3-carboxylate is sourced from PubChem (CID 4109523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).