methyl 1-[2-(cyclohexylamino)-2-oxoethyl]indole-6-carboxylate

C18H22N2O3 — CID 848452

IUPACmethyl 1-[2-(cyclohexylamino)-2-oxoethyl]indole-6-carboxylate
SMILESCOC(=O)c1ccc2ccn(CC(=O)NC3CCCCC3)c2c1
InChIInChI=1S/C18H22N2O3/c1-23-18(22)14-8-7-13-9-10-20(16(13)11-14)12-17(21)19-15-5-3-2-4-6-15/h7-11,15H,2-6,12H2,1H3,(H,19,21)
InChIKeyKLKTULVSVLQGSB-UHFFFAOYSA-N
MW314.39 g/mol
LogP2.88
Rot. Bonds4

About methyl 1-[2-(cyclohexylamino)-2-oxoethyl]indole-6-carboxylate

methyl 1-[2-(cyclohexylamino)-2-oxoethyl]indole-6-carboxylate (PubChem CID 848452) has the molecular formula C18H22N2O3 and a molecular weight of 314.39 g/mol. Its IUPAC name is methyl 1-[2-(cyclohexylamino)-2-oxoethyl]indole-6-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(cyclohexylamino)-2-oxoethyl]indole-6-carboxylate
PubChem CID848452
Molecular FormulaC18H22N2O3
Molecular Weight314.39 g/mol
Exact Mass314.16
IUPAC Namemethyl 1-[2-(cyclohexylamino)-2-oxoethyl]indole-6-carboxylate
SMILESCOC(=O)c1ccc2ccn(CC(=O)NC3CCCCC3)c2c1
InChIInChI=1S/C18H22N2O3/c1-23-18(22)14-8-7-13-9-10-20(16(13)11-14)12-17(21)19-15-5-3-2-4-6-15/h7-11,15H,2-6,12H2,1H3,(H,19,21)
InChIKeyKLKTULVSVLQGSB-UHFFFAOYSA-N
XLogP2.88
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(cyclohexylamino)-2-oxoethyl]indole-6-carboxylate?
The IUPAC name of methyl 1-[2-(cyclohexylamino)-2-oxoethyl]indole-6-carboxylate (CID 848452) is methyl 1-[2-(cyclohexylamino)-2-oxoethyl]indole-6-carboxylate.
What is the SMILES notation for methyl 1-[2-(cyclohexylamino)-2-oxoethyl]indole-6-carboxylate?
The canonical SMILES for methyl 1-[2-(cyclohexylamino)-2-oxoethyl]indole-6-carboxylate is COC(=O)c1ccc2ccn(CC(=O)NC3CCCCC3)c2c1.
What is the InChIKey of methyl 1-[2-(cyclohexylamino)-2-oxoethyl]indole-6-carboxylate?
The InChIKey is KLKTULVSVLQGSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-23-18(22)14-8-7-13-9-10-20(16(13)11-14)12-17(21)19-15-5-3-2-4-6-15/h7-11,15H,2-6,12H2,1H3,(H,19,21).
What are the key properties of methyl 1-[2-(cyclohexylamino)-2-oxoethyl]indole-6-carboxylate?
methyl 1-[2-(cyclohexylamino)-2-oxoethyl]indole-6-carboxylate has a molecular weight of 314.39 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(cyclohexylamino)-2-oxoethyl]indole-6-carboxylate is sourced from PubChem (CID 848452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).