5-[2-methyl-5-[2-(1-methylpyrazol-3-yl)oxyethoxy]-1H-indol-3-yl]pentan-2-one

C20H25N3O3 — CID 148796620

IUPAC5-[2-methyl-5-[2-(1-methylpyrazol-3-yl)oxyethoxy]-1H-indol-3-yl]pentan-2-one
SMILESCC(=O)CCCc1c(C)[nH]c2ccc(OCCOc3ccn(C)n3)cc12
InChIInChI=1S/C20H25N3O3/c1-14(24)5-4-6-17-15(2)21-19-8-7-16(13-18(17)19)25-11-12-26-20-9-10-23(3)22-20/h7-10,13,21H,4-6,11-12H2,1-3H3
InChIKeyONFHMQNIOTUQBY-UHFFFAOYSA-N
MW355.44 g/mol
LogP3.58
Rot. Bonds9

About 5-[2-methyl-5-[2-(1-methylpyrazol-3-yl)oxyethoxy]-1H-indol-3-yl]pentan-2-one

5-[2-methyl-5-[2-(1-methylpyrazol-3-yl)oxyethoxy]-1H-indol-3-yl]pentan-2-one (PubChem CID 148796620) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is 5-[2-methyl-5-[2-(1-methylpyrazol-3-yl)oxyethoxy]-1H-indol-3-yl]pentan-2-one.

Molecular Properties

Compound Name5-[2-methyl-5-[2-(1-methylpyrazol-3-yl)oxyethoxy]-1H-indol-3-yl]pentan-2-one
PubChem CID148796620
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Name5-[2-methyl-5-[2-(1-methylpyrazol-3-yl)oxyethoxy]-1H-indol-3-yl]pentan-2-one
SMILESCC(=O)CCCc1c(C)[nH]c2ccc(OCCOc3ccn(C)n3)cc12
InChIInChI=1S/C20H25N3O3/c1-14(24)5-4-6-17-15(2)21-19-8-7-16(13-18(17)19)25-11-12-26-20-9-10-23(3)22-20/h7-10,13,21H,4-6,11-12H2,1-3H3
InChIKeyONFHMQNIOTUQBY-UHFFFAOYSA-N
XLogP3.58
TPSA69.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 5-[2-methyl-5-[2-(1-methylpyrazol-3-yl)oxyethoxy]-1H-indol-3-yl]pentan-2-one?
The IUPAC name of 5-[2-methyl-5-[2-(1-methylpyrazol-3-yl)oxyethoxy]-1H-indol-3-yl]pentan-2-one (CID 148796620) is 5-[2-methyl-5-[2-(1-methylpyrazol-3-yl)oxyethoxy]-1H-indol-3-yl]pentan-2-one.
What is the SMILES notation for 5-[2-methyl-5-[2-(1-methylpyrazol-3-yl)oxyethoxy]-1H-indol-3-yl]pentan-2-one?
The canonical SMILES for 5-[2-methyl-5-[2-(1-methylpyrazol-3-yl)oxyethoxy]-1H-indol-3-yl]pentan-2-one is CC(=O)CCCc1c(C)[nH]c2ccc(OCCOc3ccn(C)n3)cc12.
What is the InChIKey of 5-[2-methyl-5-[2-(1-methylpyrazol-3-yl)oxyethoxy]-1H-indol-3-yl]pentan-2-one?
The InChIKey is ONFHMQNIOTUQBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-14(24)5-4-6-17-15(2)21-19-8-7-16(13-18(17)19)25-11-12-26-20-9-10-23(3)22-20/h7-10,13,21H,4-6,11-12H2,1-3H3.
What are the key properties of 5-[2-methyl-5-[2-(1-methylpyrazol-3-yl)oxyethoxy]-1H-indol-3-yl]pentan-2-one?
5-[2-methyl-5-[2-(1-methylpyrazol-3-yl)oxyethoxy]-1H-indol-3-yl]pentan-2-one has a molecular weight of 355.44 g/mol, XLogP of 3.58, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-methyl-5-[2-(1-methylpyrazol-3-yl)oxyethoxy]-1H-indol-3-yl]pentan-2-one is sourced from PubChem (CID 148796620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).