3-(azepan-1-ylmethyl)-6-chloro-1-ethylindole

C17H23ClN2 — CID 117178871

IUPAC3-(azepan-1-ylmethyl)-6-chloro-1-ethylindole
SMILESCCn1cc(CN2CCCCCC2)c2ccc(Cl)cc21
InChIInChI=1S/C17H23ClN2/c1-2-20-13-14(12-19-9-5-3-4-6-10-19)16-8-7-15(18)11-17(16)20/h7-8,11,13H,2-6,9-10,12H2,1H3
InChIKeyXRKQXJXUVWJAIH-UHFFFAOYSA-N
MW290.84 g/mol
LogP4.69
Rot. Bonds3

About 3-(azepan-1-ylmethyl)-6-chloro-1-ethylindole

3-(azepan-1-ylmethyl)-6-chloro-1-ethylindole (PubChem CID 117178871) has the molecular formula C17H23ClN2 and a molecular weight of 290.84 g/mol. Its IUPAC name is 3-(azepan-1-ylmethyl)-6-chloro-1-ethylindole.

Molecular Properties

Compound Name3-(azepan-1-ylmethyl)-6-chloro-1-ethylindole
PubChem CID117178871
Molecular FormulaC17H23ClN2
Molecular Weight290.84 g/mol
Exact Mass290.15
IUPAC Name3-(azepan-1-ylmethyl)-6-chloro-1-ethylindole
SMILESCCn1cc(CN2CCCCCC2)c2ccc(Cl)cc21
InChIInChI=1S/C17H23ClN2/c1-2-20-13-14(12-19-9-5-3-4-6-10-19)16-8-7-15(18)11-17(16)20/h7-8,11,13H,2-6,9-10,12H2,1H3
InChIKeyXRKQXJXUVWJAIH-UHFFFAOYSA-N
XLogP4.69
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.84
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

6-chloro-1-ethyl-3-(piperidin-1-ylmethyl)indole
CID 117178863
1-ethyl-6-fluoro-3-(pyrrolidin-1-ylmethyl)indole
CID 117178853
3-(azepan-1-ylmethyl)-1-ethylindol-5-ol
CID 117175480
N-[(6-chloro-1-ethylindol-3-yl)methyl]cyclopentanamine
CID 117178828
6-chloro-1-methyl-3-(piperazin-1-ylmethyl)indole
CID 82278751
[1-ethyl-3-(piperazin-1-ylmethyl)indol-6-yl]methanamine
CID 117178747
6-fluoro-1-methyl-3-(piperidin-1-ylmethyl)indole
CID 117178351
4-chloro-2-(piperidin-1-ylmethyl)phenol;hydrochloride
CID 15576412
1-butyl-5-methyl-3-(piperidin-1-ylmethyl)indole
CID 132510881
[6-chloro-1-(2-ethylsulfanylethyl)indol-3-yl]methanamine
CID 113473972
7-chloro-1-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-2-one
CID 56860890
1-methyl-3-(pyrrolidin-1-ylmethyl)indol-6-amine
CID 117178342

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-ylmethyl)-6-chloro-1-ethylindole?
The IUPAC name of 3-(azepan-1-ylmethyl)-6-chloro-1-ethylindole (CID 117178871) is 3-(azepan-1-ylmethyl)-6-chloro-1-ethylindole.
What is the SMILES notation for 3-(azepan-1-ylmethyl)-6-chloro-1-ethylindole?
The canonical SMILES for 3-(azepan-1-ylmethyl)-6-chloro-1-ethylindole is CCn1cc(CN2CCCCCC2)c2ccc(Cl)cc21.
What is the InChIKey of 3-(azepan-1-ylmethyl)-6-chloro-1-ethylindole?
The InChIKey is XRKQXJXUVWJAIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2/c1-2-20-13-14(12-19-9-5-3-4-6-10-19)16-8-7-15(18)11-17(16)20/h7-8,11,13H,2-6,9-10,12H2,1H3.
What are the key properties of 3-(azepan-1-ylmethyl)-6-chloro-1-ethylindole?
3-(azepan-1-ylmethyl)-6-chloro-1-ethylindole has a molecular weight of 290.84 g/mol, XLogP of 4.69, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-ylmethyl)-6-chloro-1-ethylindole is sourced from PubChem (CID 117178871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).