1-[5-[3-(azepan-1-yl)-2-hydroxypropoxy]-1-ethyl-2-methylindol-3-yl]ethanone;hydrochloride

C22H33ClN2O3 — CID 73167582

IUPAC1-[5-[3-(azepan-1-yl)-2-hydroxypropoxy]-1-ethyl-2-methylindol-3-yl]ethanone;hydrochloride
SMILESCCn1c(C)c(C(C)=O)c2cc(OCC(O)CN3CCCCCC3)ccc21.Cl
InChIInChI=1S/C22H32N2O3.ClH/c1-4-24-16(2)22(17(3)25)20-13-19(9-10-21(20)24)27-15-18(26)14-23-11-7-5-6-8-12-23;/h9-10,13,18,26H,4-8,11-12,14-15H2,1-3H3;1H
InChIKeySAOTYKYTDPHMTQ-UHFFFAOYSA-N
MW408.97 g/mol
LogP4.21
Rot. Bonds7

About 1-[5-[3-(azepan-1-yl)-2-hydroxypropoxy]-1-ethyl-2-methylindol-3-yl]ethanone;hydrochloride

1-[5-[3-(azepan-1-yl)-2-hydroxypropoxy]-1-ethyl-2-methylindol-3-yl]ethanone;hydrochloride (PubChem CID 73167582) has the molecular formula C22H33ClN2O3 and a molecular weight of 408.97 g/mol. Its IUPAC name is 1-[5-[3-(azepan-1-yl)-2-hydroxypropoxy]-1-ethyl-2-methylindol-3-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name1-[5-[3-(azepan-1-yl)-2-hydroxypropoxy]-1-ethyl-2-methylindol-3-yl]ethanone;hydrochloride
PubChem CID73167582
Molecular FormulaC22H33ClN2O3
Molecular Weight408.97 g/mol
Exact Mass408.22
IUPAC Name1-[5-[3-(azepan-1-yl)-2-hydroxypropoxy]-1-ethyl-2-methylindol-3-yl]ethanone;hydrochloride
SMILESCCn1c(C)c(C(C)=O)c2cc(OCC(O)CN3CCCCCC3)ccc21.Cl
InChIInChI=1S/C22H32N2O3.ClH/c1-4-24-16(2)22(17(3)25)20-13-19(9-10-21(20)24)27-15-18(26)14-23-11-7-5-6-8-12-23;/h9-10,13,18,26H,4-8,11-12,14-15H2,1-3H3;1H
InChIKeySAOTYKYTDPHMTQ-UHFFFAOYSA-N
XLogP4.21
TPSA54.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.97
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-[(2R)-2-hydroxy-3-piperidin-1-ylpropoxy]-2-methyl-1-phenylindol-3-yl]ethanone
CID 2279297
1-[5-[(2S)-3-(cyclohexylamino)-2-hydroxypropoxy]-1-ethyl-2-methylindol-3-yl]ethanone
CID 42589687
ethyl 5-[3-(azepan-1-yl)-2-hydroxypropoxy]-1,2-dimethylindole-3-carboxylate
CID 4109523
1-[4-(2-hydroxy-3-piperidin-1-ylpropoxy)phenyl]ethanone;hydrochloride
CID 16806994
1-[5-(2-hydroxy-3-morpholin-4-ylpropoxy)-2-methyl-1-phenylindol-3-yl]ethanone
CID 645048
1-[1-ethyl-5-[(2S)-3-(furan-2-ylmethylamino)-2-hydroxypropoxy]-2-methylindol-3-yl]ethanone
CID 42589657
1-(3,4-dimethylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 2881965
1-[5-[2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-2-methyl-1-(4-methylphenyl)indol-3-yl]ethanone
CID 23604782
1-(azepan-1-yl)-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol;hydrochloride
CID 2853018
ethyl 5-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-yl)propoxy]-1,2-dimethylindole-3-carboxylate
CID 2206265
1-(4-methylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 3145443
1-[3-(2-hydroxy-3-piperidin-1-ylpropoxy)phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 3133154

Frequently Asked Questions

What is the IUPAC name of 1-[5-[3-(azepan-1-yl)-2-hydroxypropoxy]-1-ethyl-2-methylindol-3-yl]ethanone;hydrochloride?
The IUPAC name of 1-[5-[3-(azepan-1-yl)-2-hydroxypropoxy]-1-ethyl-2-methylindol-3-yl]ethanone;hydrochloride (CID 73167582) is 1-[5-[3-(azepan-1-yl)-2-hydroxypropoxy]-1-ethyl-2-methylindol-3-yl]ethanone;hydrochloride.
What is the SMILES notation for 1-[5-[3-(azepan-1-yl)-2-hydroxypropoxy]-1-ethyl-2-methylindol-3-yl]ethanone;hydrochloride?
The canonical SMILES for 1-[5-[3-(azepan-1-yl)-2-hydroxypropoxy]-1-ethyl-2-methylindol-3-yl]ethanone;hydrochloride is CCn1c(C)c(C(C)=O)c2cc(OCC(O)CN3CCCCCC3)ccc21.Cl.
What is the InChIKey of 1-[5-[3-(azepan-1-yl)-2-hydroxypropoxy]-1-ethyl-2-methylindol-3-yl]ethanone;hydrochloride?
The InChIKey is SAOTYKYTDPHMTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O3.ClH/c1-4-24-16(2)22(17(3)25)20-13-19(9-10-21(20)24)27-15-18(26)14-23-11-7-5-6-8-12-23;/h9-10,13,18,26H,4-8,11-12,14-15H2,1-3H3;1H.
What are the key properties of 1-[5-[3-(azepan-1-yl)-2-hydroxypropoxy]-1-ethyl-2-methylindol-3-yl]ethanone;hydrochloride?
1-[5-[3-(azepan-1-yl)-2-hydroxypropoxy]-1-ethyl-2-methylindol-3-yl]ethanone;hydrochloride has a molecular weight of 408.97 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[3-(azepan-1-yl)-2-hydroxypropoxy]-1-ethyl-2-methylindol-3-yl]ethanone;hydrochloride is sourced from PubChem (CID 73167582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).