1-[2-methyl-5-(2-piperazin-1-ylpropyl)-2,3-dihydroindol-1-yl]butan-1-one

C20H31N3O — CID 82260617

IUPAC1-[2-methyl-5-(2-piperazin-1-ylpropyl)-2,3-dihydroindol-1-yl]butan-1-one
SMILESCCCC(=O)N1c2ccc(CC(C)N3CCNCC3)cc2CC1C
InChIInChI=1S/C20H31N3O/c1-4-5-20(24)23-16(3)13-18-14-17(6-7-19(18)23)12-15(2)22-10-8-21-9-11-22/h6-7,14-16,21H,4-5,8-13H2,1-3H3
InChIKeyABWBZMPHMZWJFU-UHFFFAOYSA-N
MW329.49 g/mol
LogP2.60
Rot. Bonds5

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

1-[2-methyl-5-(2-piperazin-1-ylpropyl)-2,3-dihydroindol-1-yl]butan-1-one (PubChem CID 82260617) 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-ylpropyl)-2,3-dihydroindol-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[2-methyl-5-(2-piperazin-1-ylpropyl)-2,3-dihydroindol-1-yl]butan-1-one
PubChem CID82260617
Molecular FormulaC20H31N3O
Molecular Weight329.49 g/mol
Exact Mass329.25
IUPAC Name1-[2-methyl-5-(2-piperazin-1-ylpropyl)-2,3-dihydroindol-1-yl]butan-1-one
SMILESCCCC(=O)N1c2ccc(CC(C)N3CCNCC3)cc2CC1C
InChIInChI=1S/C20H31N3O/c1-4-5-20(24)23-16(3)13-18-14-17(6-7-19(18)23)12-15(2)22-10-8-21-9-11-22/h6-7,14-16,21H,4-5,8-13H2,1-3H3
InChIKeyABWBZMPHMZWJFU-UHFFFAOYSA-N
XLogP2.60
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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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Related Compounds

1-[5-(2-bromopentyl)-2-methyl-2,3-dihydroindol-1-yl]butan-1-one
CID 82259375
1-[2-methyl-5-(2-piperazin-1-ylethyl)-2,3-dihydroindol-1-yl]pentan-1-one
CID 82260573
3-methyl-1-[2-methyl-5-(2-piperazin-1-ylethyl)-2,3-dihydroindol-1-yl]butan-1-one
CID 82260576
1-[5-(2-amino-1-hydroxypropyl)-2-methyl-2,3-dihydroindol-1-yl]butan-1-one
CID 82341084
1-[5-(2-amino-3-methylbutyl)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one
CID 82259999
2-ethyl-1-[2-methyl-5-(2-piperazin-1-ylethyl)-2,3-dihydroindol-1-yl]butan-1-one
CID 82260575
1-[5-(2-aminopropyl)-2-methyl-2,3-dihydroindol-1-yl]-2-methoxyethanone
CID 82259710
1-[2-(1-butanoyl-2-methyl-2,3-dihydroindol-5-yl)ethyl]piperidine-3-carboxylic acid
CID 82260393
1-[5-(2-bromo-2-methylpropyl)-2-methyl-2,3-dihydroindol-1-yl]-2-methylpropan-1-one
CID 82259581
1-(5-amino-2-methyl-2,3-dihydroindol-1-yl)octan-1-one
CID 43550092
(4-butylcyclohexyl)-[2-methyl-5-(2-piperazin-1-ylethyl)-2,3-dihydroindol-1-yl]methanone
CID 82260579
5-(2-piperazin-1-ylpropyl)-1,3-dihydrobenzimidazol-2-one
CID 82500602

Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-5-(2-piperazin-1-ylpropyl)-2,3-dihydroindol-1-yl]butan-1-one?
The IUPAC name of 1-[2-methyl-5-(2-piperazin-1-ylpropyl)-2,3-dihydroindol-1-yl]butan-1-one (CID 82260617) is 1-[2-methyl-5-(2-piperazin-1-ylpropyl)-2,3-dihydroindol-1-yl]butan-1-one.
What is the SMILES notation for 1-[2-methyl-5-(2-piperazin-1-ylpropyl)-2,3-dihydroindol-1-yl]butan-1-one?
The canonical SMILES for 1-[2-methyl-5-(2-piperazin-1-ylpropyl)-2,3-dihydroindol-1-yl]butan-1-one is CCCC(=O)N1c2ccc(CC(C)N3CCNCC3)cc2CC1C.
What is the InChIKey of 1-[2-methyl-5-(2-piperazin-1-ylpropyl)-2,3-dihydroindol-1-yl]butan-1-one?
The InChIKey is ABWBZMPHMZWJFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O/c1-4-5-20(24)23-16(3)13-18-14-17(6-7-19(18)23)12-15(2)22-10-8-21-9-11-22/h6-7,14-16,21H,4-5,8-13H2,1-3H3.
What are the key properties of 1-[2-methyl-5-(2-piperazin-1-ylpropyl)-2,3-dihydroindol-1-yl]butan-1-one?
1-[2-methyl-5-(2-piperazin-1-ylpropyl)-2,3-dihydroindol-1-yl]butan-1-one has a molecular weight of 329.49 g/mol, XLogP of 2.60, 5 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-ylpropyl)-2,3-dihydroindol-1-yl]butan-1-one is sourced from PubChem (CID 82260617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).