methyl 4-[1-[(5,7-dimethyl-1H-indol-4-yl)methyl]-4-methoxypiperidin-2-yl]benzoate

C25H30N2O3 — CID 90466307

IUPACmethyl 4-[1-[(5,7-dimethyl-1H-indol-4-yl)methyl]-4-methoxypiperidin-2-yl]benzoate
SMILESCOC(=O)c1ccc(C2CC(OC)CCN2Cc2c(C)cc(C)c3[nH]ccc23)cc1
InChIInChI=1S/C25H30N2O3/c1-16-13-17(2)24-21(9-11-26-24)22(16)15-27-12-10-20(29-3)14-23(27)18-5-7-19(8-6-18)25(28)30-4/h5-9,11,13,20,23,26H,10,12,14-15H2,1-4H3
InChIKeyLQKVPCAARROACY-UHFFFAOYSA-N
MW406.53 g/mol
LogP4.92
Rot. Bonds5

About methyl 4-[1-[(5,7-dimethyl-1H-indol-4-yl)methyl]-4-methoxypiperidin-2-yl]benzoate

methyl 4-[1-[(5,7-dimethyl-1H-indol-4-yl)methyl]-4-methoxypiperidin-2-yl]benzoate (PubChem CID 90466307) has the molecular formula C25H30N2O3 and a molecular weight of 406.53 g/mol. Its IUPAC name is methyl 4-[1-[(5,7-dimethyl-1H-indol-4-yl)methyl]-4-methoxypiperidin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[1-[(5,7-dimethyl-1H-indol-4-yl)methyl]-4-methoxypiperidin-2-yl]benzoate
PubChem CID90466307
Molecular FormulaC25H30N2O3
Molecular Weight406.53 g/mol
Exact Mass406.23
IUPAC Namemethyl 4-[1-[(5,7-dimethyl-1H-indol-4-yl)methyl]-4-methoxypiperidin-2-yl]benzoate
SMILESCOC(=O)c1ccc(C2CC(OC)CCN2Cc2c(C)cc(C)c3[nH]ccc23)cc1
InChIInChI=1S/C25H30N2O3/c1-16-13-17(2)24-21(9-11-26-24)22(16)15-27-12-10-20(29-3)14-23(27)18-5-7-19(8-6-18)25(28)30-4/h5-9,11,13,20,23,26H,10,12,14-15H2,1-4H3
InChIKeyLQKVPCAARROACY-UHFFFAOYSA-N
XLogP4.92
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[(5,7-dimethyl-1H-indol-4-yl)methyl]-4-methoxypiperidin-2-yl]benzoate?
The IUPAC name of methyl 4-[1-[(5,7-dimethyl-1H-indol-4-yl)methyl]-4-methoxypiperidin-2-yl]benzoate (CID 90466307) is methyl 4-[1-[(5,7-dimethyl-1H-indol-4-yl)methyl]-4-methoxypiperidin-2-yl]benzoate.
What is the SMILES notation for methyl 4-[1-[(5,7-dimethyl-1H-indol-4-yl)methyl]-4-methoxypiperidin-2-yl]benzoate?
The canonical SMILES for methyl 4-[1-[(5,7-dimethyl-1H-indol-4-yl)methyl]-4-methoxypiperidin-2-yl]benzoate is COC(=O)c1ccc(C2CC(OC)CCN2Cc2c(C)cc(C)c3[nH]ccc23)cc1.
What is the InChIKey of methyl 4-[1-[(5,7-dimethyl-1H-indol-4-yl)methyl]-4-methoxypiperidin-2-yl]benzoate?
The InChIKey is LQKVPCAARROACY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O3/c1-16-13-17(2)24-21(9-11-26-24)22(16)15-27-12-10-20(29-3)14-23(27)18-5-7-19(8-6-18)25(28)30-4/h5-9,11,13,20,23,26H,10,12,14-15H2,1-4H3.
What are the key properties of methyl 4-[1-[(5,7-dimethyl-1H-indol-4-yl)methyl]-4-methoxypiperidin-2-yl]benzoate?
methyl 4-[1-[(5,7-dimethyl-1H-indol-4-yl)methyl]-4-methoxypiperidin-2-yl]benzoate has a molecular weight of 406.53 g/mol, XLogP of 4.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-[(5,7-dimethyl-1H-indol-4-yl)methyl]-4-methoxypiperidin-2-yl]benzoate is sourced from PubChem (CID 90466307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).