methyl 1-[2-(azepan-1-yl)-2-oxoethyl]indole-3-carboxylate

C18H22N2O3 — CID 848122

IUPACmethyl 1-[2-(azepan-1-yl)-2-oxoethyl]indole-3-carboxylate
SMILESCOC(=O)c1cn(CC(=O)N2CCCCCC2)c2ccccc12
InChIInChI=1S/C18H22N2O3/c1-23-18(22)15-12-20(16-9-5-4-8-14(15)16)13-17(21)19-10-6-2-3-7-11-19/h4-5,8-9,12H,2-3,6-7,10-11,13H2,1H3
InChIKeyJWNJIWILQYWIOX-UHFFFAOYSA-N
MW314.38 g/mol
LogP2.83
Rot. Bonds3

About methyl 1-[2-(azepan-1-yl)-2-oxoethyl]indole-3-carboxylate

methyl 1-[2-(azepan-1-yl)-2-oxoethyl]indole-3-carboxylate (PubChem CID 848122) has the molecular formula C18H22N2O3 and a molecular weight of 314.38 g/mol. Its IUPAC name is methyl 1-[2-(azepan-1-yl)-2-oxoethyl]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(azepan-1-yl)-2-oxoethyl]indole-3-carboxylate
PubChem CID848122
Molecular FormulaC18H22N2O3
Molecular Weight314.38 g/mol
Exact Mass314.16
IUPAC Namemethyl 1-[2-(azepan-1-yl)-2-oxoethyl]indole-3-carboxylate
SMILESCOC(=O)c1cn(CC(=O)N2CCCCCC2)c2ccccc12
InChIInChI=1S/C18H22N2O3/c1-23-18(22)15-12-20(16-9-5-4-8-14(15)16)13-17(21)19-10-6-2-3-7-11-19/h4-5,8-9,12H,2-3,6-7,10-11,13H2,1H3
InChIKeyJWNJIWILQYWIOX-UHFFFAOYSA-N
XLogP2.83
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(azepan-1-yl)-2-oxoethyl]indole-3-carboxylate?
The IUPAC name of methyl 1-[2-(azepan-1-yl)-2-oxoethyl]indole-3-carboxylate (CID 848122) is methyl 1-[2-(azepan-1-yl)-2-oxoethyl]indole-3-carboxylate.
What is the SMILES notation for methyl 1-[2-(azepan-1-yl)-2-oxoethyl]indole-3-carboxylate?
The canonical SMILES for methyl 1-[2-(azepan-1-yl)-2-oxoethyl]indole-3-carboxylate is COC(=O)c1cn(CC(=O)N2CCCCCC2)c2ccccc12.
What is the InChIKey of methyl 1-[2-(azepan-1-yl)-2-oxoethyl]indole-3-carboxylate?
The InChIKey is JWNJIWILQYWIOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-23-18(22)15-12-20(16-9-5-4-8-14(15)16)13-17(21)19-10-6-2-3-7-11-19/h4-5,8-9,12H,2-3,6-7,10-11,13H2,1H3.
What are the key properties of methyl 1-[2-(azepan-1-yl)-2-oxoethyl]indole-3-carboxylate?
methyl 1-[2-(azepan-1-yl)-2-oxoethyl]indole-3-carboxylate has a molecular weight of 314.38 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(azepan-1-yl)-2-oxoethyl]indole-3-carboxylate is sourced from PubChem (CID 848122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).