2-[(6-methoxy-2-methyl-1H-indol-3-yl)methyl]cyclopentan-1-one

C16H19NO2 — CID 84636641

IUPAC2-[(6-methoxy-2-methyl-1H-indol-3-yl)methyl]cyclopentan-1-one
SMILESCOc1ccc2c(CC3CCCC3=O)c(C)[nH]c2c1
InChIInChI=1S/C16H19NO2/c1-10-14(8-11-4-3-5-16(11)18)13-7-6-12(19-2)9-15(13)17-10/h6-7,9,11,17H,3-5,8H2,1-2H3
InChIKeySIMLQARIJVTGOF-UHFFFAOYSA-N
MW257.33 g/mol
LogP3.40
Rot. Bonds3

About 2-[(6-methoxy-2-methyl-1H-indol-3-yl)methyl]cyclopentan-1-one

2-[(6-methoxy-2-methyl-1H-indol-3-yl)methyl]cyclopentan-1-one (PubChem CID 84636641) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is 2-[(6-methoxy-2-methyl-1H-indol-3-yl)methyl]cyclopentan-1-one.

Molecular Properties

Compound Name2-[(6-methoxy-2-methyl-1H-indol-3-yl)methyl]cyclopentan-1-one
PubChem CID84636641
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Name2-[(6-methoxy-2-methyl-1H-indol-3-yl)methyl]cyclopentan-1-one
SMILESCOc1ccc2c(CC3CCCC3=O)c(C)[nH]c2c1
InChIInChI=1S/C16H19NO2/c1-10-14(8-11-4-3-5-16(11)18)13-7-6-12(19-2)9-15(13)17-10/h6-7,9,11,17H,3-5,8H2,1-2H3
InChIKeySIMLQARIJVTGOF-UHFFFAOYSA-N
XLogP3.40
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-methoxy-2-methyl-1H-indol-3-yl)methyl]cyclopentan-1-one?
The IUPAC name of 2-[(6-methoxy-2-methyl-1H-indol-3-yl)methyl]cyclopentan-1-one (CID 84636641) is 2-[(6-methoxy-2-methyl-1H-indol-3-yl)methyl]cyclopentan-1-one.
What is the SMILES notation for 2-[(6-methoxy-2-methyl-1H-indol-3-yl)methyl]cyclopentan-1-one?
The canonical SMILES for 2-[(6-methoxy-2-methyl-1H-indol-3-yl)methyl]cyclopentan-1-one is COc1ccc2c(CC3CCCC3=O)c(C)[nH]c2c1.
What is the InChIKey of 2-[(6-methoxy-2-methyl-1H-indol-3-yl)methyl]cyclopentan-1-one?
The InChIKey is SIMLQARIJVTGOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2/c1-10-14(8-11-4-3-5-16(11)18)13-7-6-12(19-2)9-15(13)17-10/h6-7,9,11,17H,3-5,8H2,1-2H3.
What are the key properties of 2-[(6-methoxy-2-methyl-1H-indol-3-yl)methyl]cyclopentan-1-one?
2-[(6-methoxy-2-methyl-1H-indol-3-yl)methyl]cyclopentan-1-one has a molecular weight of 257.33 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-methoxy-2-methyl-1H-indol-3-yl)methyl]cyclopentan-1-one is sourced from PubChem (CID 84636641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).