1-[2-methyl-5-(2-piperazin-1-ylethyl)-2,3-dihydroindol-1-yl]pentan-1-one

C20H31N3O — CID 82260573

IUPAC1-[2-methyl-5-(2-piperazin-1-ylethyl)-2,3-dihydroindol-1-yl]pentan-1-one
SMILESCCCCC(=O)N1c2ccc(CCN3CCNCC3)cc2CC1C
InChIInChI=1S/C20H31N3O/c1-3-4-5-20(24)23-16(2)14-18-15-17(6-7-19(18)23)8-11-22-12-9-21-10-13-22/h6-7,15-16,21H,3-5,8-14H2,1-2H3
InChIKeyWOXFYRIEYOMJQD-UHFFFAOYSA-N
MW329.49 g/mol
LogP2.60
Rot. Bonds6

About 1-[2-methyl-5-(2-piperazin-1-ylethyl)-2,3-dihydroindol-1-yl]pentan-1-one

1-[2-methyl-5-(2-piperazin-1-ylethyl)-2,3-dihydroindol-1-yl]pentan-1-one (PubChem CID 82260573) has the molecular formula C20H31N3O and a molecular weight of 329.49 g/mol. Its IUPAC name is 1-[2-methyl-5-(2-piperazin-1-ylethyl)-2,3-dihydroindol-1-yl]pentan-1-one.

Molecular Properties

Compound Name1-[2-methyl-5-(2-piperazin-1-ylethyl)-2,3-dihydroindol-1-yl]pentan-1-one
PubChem CID82260573
Molecular FormulaC20H31N3O
Molecular Weight329.49 g/mol
Exact Mass329.25
IUPAC Name1-[2-methyl-5-(2-piperazin-1-ylethyl)-2,3-dihydroindol-1-yl]pentan-1-one
SMILESCCCCC(=O)N1c2ccc(CCN3CCNCC3)cc2CC1C
InChIInChI=1S/C20H31N3O/c1-3-4-5-20(24)23-16(2)14-18-15-17(6-7-19(18)23)8-11-22-12-9-21-10-13-22/h6-7,15-16,21H,3-5,8-14H2,1-2H3
InChIKeyWOXFYRIEYOMJQD-UHFFFAOYSA-N
XLogP2.60
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.49
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-5-(2-piperazin-1-ylethyl)-2,3-dihydroindol-1-yl]pentan-1-one?
The IUPAC name of 1-[2-methyl-5-(2-piperazin-1-ylethyl)-2,3-dihydroindol-1-yl]pentan-1-one (CID 82260573) is 1-[2-methyl-5-(2-piperazin-1-ylethyl)-2,3-dihydroindol-1-yl]pentan-1-one.
What is the SMILES notation for 1-[2-methyl-5-(2-piperazin-1-ylethyl)-2,3-dihydroindol-1-yl]pentan-1-one?
The canonical SMILES for 1-[2-methyl-5-(2-piperazin-1-ylethyl)-2,3-dihydroindol-1-yl]pentan-1-one is CCCCC(=O)N1c2ccc(CCN3CCNCC3)cc2CC1C.
What is the InChIKey of 1-[2-methyl-5-(2-piperazin-1-ylethyl)-2,3-dihydroindol-1-yl]pentan-1-one?
The InChIKey is WOXFYRIEYOMJQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O/c1-3-4-5-20(24)23-16(2)14-18-15-17(6-7-19(18)23)8-11-22-12-9-21-10-13-22/h6-7,15-16,21H,3-5,8-14H2,1-2H3.
What are the key properties of 1-[2-methyl-5-(2-piperazin-1-ylethyl)-2,3-dihydroindol-1-yl]pentan-1-one?
1-[2-methyl-5-(2-piperazin-1-ylethyl)-2,3-dihydroindol-1-yl]pentan-1-one has a molecular weight of 329.49 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-5-(2-piperazin-1-ylethyl)-2,3-dihydroindol-1-yl]pentan-1-one is sourced from PubChem (CID 82260573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).