3-[(2-methyl-1H-indol-3-yl)methyl]-5-pentyloxolan-2-one

C19H25NO2 — CID 3779512

IUPAC3-[(2-methyl-1H-indol-3-yl)methyl]-5-pentyloxolan-2-one
SMILESCCCCCC1CC(Cc2c(C)[nH]c3ccccc23)C(=O)O1
InChIInChI=1S/C19H25NO2/c1-3-4-5-8-15-11-14(19(21)22-15)12-17-13(2)20-18-10-7-6-9-16(17)18/h6-7,9-10,14-15,20H,3-5,8,11-12H2,1-2H3
InChIKeyYHITZUVJCAGACW-UHFFFAOYSA-N
MW299.41 g/mol
LogP4.53
Rot. Bonds6

About 3-[(2-methyl-1H-indol-3-yl)methyl]-5-pentyloxolan-2-one

3-[(2-methyl-1H-indol-3-yl)methyl]-5-pentyloxolan-2-one (PubChem CID 3779512) has the molecular formula C19H25NO2 and a molecular weight of 299.41 g/mol. Its IUPAC name is 3-[(2-methyl-1H-indol-3-yl)methyl]-5-pentyloxolan-2-one.

Molecular Properties

Compound Name3-[(2-methyl-1H-indol-3-yl)methyl]-5-pentyloxolan-2-one
PubChem CID3779512
Molecular FormulaC19H25NO2
Molecular Weight299.41 g/mol
Exact Mass299.19
IUPAC Name3-[(2-methyl-1H-indol-3-yl)methyl]-5-pentyloxolan-2-one
SMILESCCCCCC1CC(Cc2c(C)[nH]c3ccccc23)C(=O)O1
InChIInChI=1S/C19H25NO2/c1-3-4-5-8-15-11-14(19(21)22-15)12-17-13(2)20-18-10-7-6-9-16(17)18/h6-7,9-10,14-15,20H,3-5,8,11-12H2,1-2H3
InChIKeyYHITZUVJCAGACW-UHFFFAOYSA-N
XLogP4.53
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-methyl-1H-indol-3-yl)methyl]-5-pentyloxolan-2-one?
The IUPAC name of 3-[(2-methyl-1H-indol-3-yl)methyl]-5-pentyloxolan-2-one (CID 3779512) is 3-[(2-methyl-1H-indol-3-yl)methyl]-5-pentyloxolan-2-one.
What is the SMILES notation for 3-[(2-methyl-1H-indol-3-yl)methyl]-5-pentyloxolan-2-one?
The canonical SMILES for 3-[(2-methyl-1H-indol-3-yl)methyl]-5-pentyloxolan-2-one is CCCCCC1CC(Cc2c(C)[nH]c3ccccc23)C(=O)O1.
What is the InChIKey of 3-[(2-methyl-1H-indol-3-yl)methyl]-5-pentyloxolan-2-one?
The InChIKey is YHITZUVJCAGACW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO2/c1-3-4-5-8-15-11-14(19(21)22-15)12-17-13(2)20-18-10-7-6-9-16(17)18/h6-7,9-10,14-15,20H,3-5,8,11-12H2,1-2H3.
What are the key properties of 3-[(2-methyl-1H-indol-3-yl)methyl]-5-pentyloxolan-2-one?
3-[(2-methyl-1H-indol-3-yl)methyl]-5-pentyloxolan-2-one has a molecular weight of 299.41 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyl-1H-indol-3-yl)methyl]-5-pentyloxolan-2-one is sourced from PubChem (CID 3779512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).