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

C21H33N3O — CID 82260575

IUPAC2-ethyl-1-[2-methyl-5-(2-piperazin-1-ylethyl)-2,3-dihydroindol-1-yl]butan-1-one
SMILESCCC(CC)C(=O)N1c2ccc(CCN3CCNCC3)cc2CC1C
InChIInChI=1S/C21H33N3O/c1-4-18(5-2)21(25)24-16(3)14-19-15-17(6-7-20(19)24)8-11-23-12-9-22-10-13-23/h6-7,15-16,18,22H,4-5,8-14H2,1-3H3
InChIKeyMZTWTCQWIMDBRU-UHFFFAOYSA-N
MW343.52 g/mol
LogP2.85
Rot. Bonds6

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

2-ethyl-1-[2-methyl-5-(2-piperazin-1-ylethyl)-2,3-dihydroindol-1-yl]butan-1-one (PubChem CID 82260575) has the molecular formula C21H33N3O and a molecular weight of 343.52 g/mol. Its IUPAC name is 2-ethyl-1-[2-methyl-5-(2-piperazin-1-ylethyl)-2,3-dihydroindol-1-yl]butan-1-one.

Molecular Properties

Compound Name2-ethyl-1-[2-methyl-5-(2-piperazin-1-ylethyl)-2,3-dihydroindol-1-yl]butan-1-one
PubChem CID82260575
Molecular FormulaC21H33N3O
Molecular Weight343.52 g/mol
Exact Mass343.26
IUPAC Name2-ethyl-1-[2-methyl-5-(2-piperazin-1-ylethyl)-2,3-dihydroindol-1-yl]butan-1-one
SMILESCCC(CC)C(=O)N1c2ccc(CCN3CCNCC3)cc2CC1C
InChIInChI=1S/C21H33N3O/c1-4-18(5-2)21(25)24-16(3)14-19-15-17(6-7-20(19)24)8-11-23-12-9-22-10-13-23/h6-7,15-16,18,22H,4-5,8-14H2,1-3H3
InChIKeyMZTWTCQWIMDBRU-UHFFFAOYSA-N
XLogP2.85
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.52
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

3-methyl-1-[2-methyl-5-(2-piperazin-1-ylethyl)-2,3-dihydroindol-1-yl]butan-1-one
CID 82260576
1-[2-methyl-5-(2-piperazin-1-ylethyl)-2,3-dihydroindol-1-yl]pentan-1-one
CID 82260573
(4-butylcyclohexyl)-[2-methyl-5-(2-piperazin-1-ylethyl)-2,3-dihydroindol-1-yl]methanone
CID 82260579
1-[5-(2-bromo-2-methylpropyl)-2-methyl-2,3-dihydroindol-1-yl]-2-ethylbutan-1-one
CID 82259583
1-[5-(2-aminopropanoyl)-2-methyl-2,3-dihydroindol-1-yl]-2-ethylbutan-1-one
CID 82341066
1-[5-(2-bromoethyl)-2-methyl-2,3-dihydroindol-1-yl]-2-methylpropan-1-one
CID 82259189
1-[5-(2-chloroethyl)-2-methyl-2,3-dihydroindol-1-yl]-2-methylpropan-1-one
CID 82260520
1-[5-(2-bromopropanoyl)-2-methyl-2,3-dihydroindol-1-yl]-2-ethylbutan-1-one
CID 82258678
1,2-dimethyl-5-(piperazin-1-ylmethyl)-2,3-dihydroindole
CID 117203229
1-[2-methyl-5-(2-piperazin-1-ylpropyl)-2,3-dihydroindol-1-yl]butan-1-one
CID 82260617
1-[5-(3-amino-1-hydroxypropyl)-2-methyl-2,3-dihydroindol-1-yl]-2-ethylbutan-1-one
CID 82341068
1-[6-(2-piperazin-1-ylethyl)-3,4-dihydro-2H-quinolin-1-yl]butan-1-one
CID 95414968

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-[2-methyl-5-(2-piperazin-1-ylethyl)-2,3-dihydroindol-1-yl]butan-1-one?
The IUPAC name of 2-ethyl-1-[2-methyl-5-(2-piperazin-1-ylethyl)-2,3-dihydroindol-1-yl]butan-1-one (CID 82260575) is 2-ethyl-1-[2-methyl-5-(2-piperazin-1-ylethyl)-2,3-dihydroindol-1-yl]butan-1-one.
What is the SMILES notation for 2-ethyl-1-[2-methyl-5-(2-piperazin-1-ylethyl)-2,3-dihydroindol-1-yl]butan-1-one?
The canonical SMILES for 2-ethyl-1-[2-methyl-5-(2-piperazin-1-ylethyl)-2,3-dihydroindol-1-yl]butan-1-one is CCC(CC)C(=O)N1c2ccc(CCN3CCNCC3)cc2CC1C.
What is the InChIKey of 2-ethyl-1-[2-methyl-5-(2-piperazin-1-ylethyl)-2,3-dihydroindol-1-yl]butan-1-one?
The InChIKey is MZTWTCQWIMDBRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O/c1-4-18(5-2)21(25)24-16(3)14-19-15-17(6-7-20(19)24)8-11-23-12-9-22-10-13-23/h6-7,15-16,18,22H,4-5,8-14H2,1-3H3.
What are the key properties of 2-ethyl-1-[2-methyl-5-(2-piperazin-1-ylethyl)-2,3-dihydroindol-1-yl]butan-1-one?
2-ethyl-1-[2-methyl-5-(2-piperazin-1-ylethyl)-2,3-dihydroindol-1-yl]butan-1-one has a molecular weight of 343.52 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-[2-methyl-5-(2-piperazin-1-ylethyl)-2,3-dihydroindol-1-yl]butan-1-one is sourced from PubChem (CID 82260575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).