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

C20H31N3O — CID 82260576

IUPAC3-methyl-1-[2-methyl-5-(2-piperazin-1-ylethyl)-2,3-dihydroindol-1-yl]butan-1-one
SMILESCC(C)CC(=O)N1c2ccc(CCN3CCNCC3)cc2CC1C
InChIInChI=1S/C20H31N3O/c1-15(2)12-20(24)23-16(3)13-18-14-17(4-5-19(18)23)6-9-22-10-7-21-8-11-22/h4-5,14-16,21H,6-13H2,1-3H3
InChIKeyHKMDXRAYXCOOCP-UHFFFAOYSA-N
MW329.49 g/mol
LogP2.46
Rot. Bonds5

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

3-methyl-1-[2-methyl-5-(2-piperazin-1-ylethyl)-2,3-dihydroindol-1-yl]butan-1-one (PubChem CID 82260576) has the molecular formula C20H31N3O and a molecular weight of 329.49 g/mol. Its IUPAC name is 3-methyl-1-[2-methyl-5-(2-piperazin-1-ylethyl)-2,3-dihydroindol-1-yl]butan-1-one.

Molecular Properties

Compound Name3-methyl-1-[2-methyl-5-(2-piperazin-1-ylethyl)-2,3-dihydroindol-1-yl]butan-1-one
PubChem CID82260576
Molecular FormulaC20H31N3O
Molecular Weight329.49 g/mol
Exact Mass329.25
IUPAC Name3-methyl-1-[2-methyl-5-(2-piperazin-1-ylethyl)-2,3-dihydroindol-1-yl]butan-1-one
SMILESCC(C)CC(=O)N1c2ccc(CCN3CCNCC3)cc2CC1C
InChIInChI=1S/C20H31N3O/c1-15(2)12-20(24)23-16(3)13-18-14-17(4-5-19(18)23)6-9-22-10-7-21-8-11-22/h4-5,14-16,21H,6-13H2,1-3H3
InChIKeyHKMDXRAYXCOOCP-UHFFFAOYSA-N
XLogP2.46
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 ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-methyl-1-[2-methyl-5-(2-piperazin-1-ylethyl)-2,3-dihydroindol-1-yl]butan-1-one with MolForge

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Related Compounds

1-[2-methyl-5-(2-piperazin-1-ylethyl)-2,3-dihydroindol-1-yl]pentan-1-one
CID 82260573
2-ethyl-1-[2-methyl-5-(2-piperazin-1-ylethyl)-2,3-dihydroindol-1-yl]butan-1-one
CID 82260575
(4-butylcyclohexyl)-[2-methyl-5-(2-piperazin-1-ylethyl)-2,3-dihydroindol-1-yl]methanone
CID 82260579
1-[5-(2-bromo-2-methylpropanoyl)-2-methyl-2,3-dihydroindol-1-yl]-3-methylbutan-1-one
CID 82258955
1-[2-methyl-5-(2-piperazin-1-ylpropyl)-2,3-dihydroindol-1-yl]butan-1-one
CID 82260617
1,2-dimethyl-5-(piperazin-1-ylmethyl)-2,3-dihydroindole
CID 117203229
1-[2-(1-butanoyl-2-methyl-2,3-dihydroindol-5-yl)ethyl]piperidine-3-carboxylic acid
CID 82260393
1-[5-(2-bromoethyl)-2-methyl-2,3-dihydroindol-1-yl]-2-methylpropan-1-one
CID 82259189
1-[5-(2-amino-3-methylbutyl)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one
CID 82259999
1-[6-(2-piperazin-1-ylethyl)-3,4-dihydro-2H-quinolin-1-yl]butan-1-one
CID 95414968
1-[2-(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)ethyl]piperidine-3-carboxylic acid
CID 82260391
1-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]piperazine
CID 82130408

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[2-methyl-5-(2-piperazin-1-ylethyl)-2,3-dihydroindol-1-yl]butan-1-one?
The IUPAC name of 3-methyl-1-[2-methyl-5-(2-piperazin-1-ylethyl)-2,3-dihydroindol-1-yl]butan-1-one (CID 82260576) is 3-methyl-1-[2-methyl-5-(2-piperazin-1-ylethyl)-2,3-dihydroindol-1-yl]butan-1-one.
What is the SMILES notation for 3-methyl-1-[2-methyl-5-(2-piperazin-1-ylethyl)-2,3-dihydroindol-1-yl]butan-1-one?
The canonical SMILES for 3-methyl-1-[2-methyl-5-(2-piperazin-1-ylethyl)-2,3-dihydroindol-1-yl]butan-1-one is CC(C)CC(=O)N1c2ccc(CCN3CCNCC3)cc2CC1C.
What is the InChIKey of 3-methyl-1-[2-methyl-5-(2-piperazin-1-ylethyl)-2,3-dihydroindol-1-yl]butan-1-one?
The InChIKey is HKMDXRAYXCOOCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O/c1-15(2)12-20(24)23-16(3)13-18-14-17(4-5-19(18)23)6-9-22-10-7-21-8-11-22/h4-5,14-16,21H,6-13H2,1-3H3.
What are the key properties of 3-methyl-1-[2-methyl-5-(2-piperazin-1-ylethyl)-2,3-dihydroindol-1-yl]butan-1-one?
3-methyl-1-[2-methyl-5-(2-piperazin-1-ylethyl)-2,3-dihydroindol-1-yl]butan-1-one has a molecular weight of 329.49 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[2-methyl-5-(2-piperazin-1-ylethyl)-2,3-dihydroindol-1-yl]butan-1-one is sourced from PubChem (CID 82260576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).