6-[methyl(3-methylbutan-2-yl)amino]-3-(propylamino)-1,3-dihydroindol-2-one

C17H27N3O — CID 43586856

IUPAC6-[methyl(3-methylbutan-2-yl)amino]-3-(propylamino)-1,3-dihydroindol-2-one
SMILESCCCNC1C(=O)Nc2cc(N(C)C(C)C(C)C)ccc21
InChIInChI=1S/C17H27N3O/c1-6-9-18-16-14-8-7-13(10-15(14)19-17(16)21)20(5)12(4)11(2)3/h7-8,10-12,16,18H,6,9H2,1-5H3,(H,19,21)
InChIKeyHIXWTPWXEAKHKX-UHFFFAOYSA-N
MW289.42 g/mol
LogP3.16
Rot. Bonds6

About 6-[methyl(3-methylbutan-2-yl)amino]-3-(propylamino)-1,3-dihydroindol-2-one

6-[methyl(3-methylbutan-2-yl)amino]-3-(propylamino)-1,3-dihydroindol-2-one (PubChem CID 43586856) has the molecular formula C17H27N3O and a molecular weight of 289.42 g/mol. Its IUPAC name is 6-[methyl(3-methylbutan-2-yl)amino]-3-(propylamino)-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name6-[methyl(3-methylbutan-2-yl)amino]-3-(propylamino)-1,3-dihydroindol-2-one
PubChem CID43586856
Molecular FormulaC17H27N3O
Molecular Weight289.42 g/mol
Exact Mass289.22
IUPAC Name6-[methyl(3-methylbutan-2-yl)amino]-3-(propylamino)-1,3-dihydroindol-2-one
SMILESCCCNC1C(=O)Nc2cc(N(C)C(C)C(C)C)ccc21
InChIInChI=1S/C17H27N3O/c1-6-9-18-16-14-8-7-13(10-15(14)19-17(16)21)20(5)12(4)11(2)3/h7-8,10-12,16,18H,6,9H2,1-5H3,(H,19,21)
InChIKeyHIXWTPWXEAKHKX-UHFFFAOYSA-N
XLogP3.16
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

Ropinirole
CID 5095
Ropinirole Hydrochloride
CID 68727
(3Z)-3-[[4-(dimethylamino)phenyl]methylidene]-1H-indol-2-one
CID 6450842
3-[4-(Dimethylamino)benzylidene]indolin-2-one
CID 5353593
(3E)-3-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]-1H-indol-2-one
CID 5703613
3-(4-Dimethylaminobenzylidenyl)-2-indolinone
CID 3135
1-Acetyl-6-aminoindoline
CID 258564
N-(1-Benzyl-2-oxo-2,3-dihydro-1H-indol-3-yl)acetamide
CID 562745
(1S,2S)-1-(dimethylcarbamoyl)-1-(4-acetamidophenyl)-3-[(3S)-3-fluoropyrrolidin-1-yl]-3-oxopropan-2-aminium
CID 23647704
(2S,3S)-3-(4-acetamidophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-aminium
CID 23647706
(1S,2S)-1-(dimethylcarbamoyl)-3-[(3S)-3-fluoropyrrolidin-1-yl]-1-[4-(N-methylacetamido)phenyl]-3-oxopropan-2-aminium
CID 23647708
(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(N-methylacetamido)phenyl]-1-oxobutan-2-aminium
CID 23647710

Frequently Asked Questions

What is the IUPAC name of 6-[methyl(3-methylbutan-2-yl)amino]-3-(propylamino)-1,3-dihydroindol-2-one?
The IUPAC name of 6-[methyl(3-methylbutan-2-yl)amino]-3-(propylamino)-1,3-dihydroindol-2-one (CID 43586856) is 6-[methyl(3-methylbutan-2-yl)amino]-3-(propylamino)-1,3-dihydroindol-2-one.
What is the SMILES notation for 6-[methyl(3-methylbutan-2-yl)amino]-3-(propylamino)-1,3-dihydroindol-2-one?
The canonical SMILES for 6-[methyl(3-methylbutan-2-yl)amino]-3-(propylamino)-1,3-dihydroindol-2-one is CCCNC1C(=O)Nc2cc(N(C)C(C)C(C)C)ccc21.
What is the InChIKey of 6-[methyl(3-methylbutan-2-yl)amino]-3-(propylamino)-1,3-dihydroindol-2-one?
The InChIKey is HIXWTPWXEAKHKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O/c1-6-9-18-16-14-8-7-13(10-15(14)19-17(16)21)20(5)12(4)11(2)3/h7-8,10-12,16,18H,6,9H2,1-5H3,(H,19,21).
What are the key properties of 6-[methyl(3-methylbutan-2-yl)amino]-3-(propylamino)-1,3-dihydroindol-2-one?
6-[methyl(3-methylbutan-2-yl)amino]-3-(propylamino)-1,3-dihydroindol-2-one has a molecular weight of 289.42 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[methyl(3-methylbutan-2-yl)amino]-3-(propylamino)-1,3-dihydroindol-2-one is sourced from PubChem (CID 43586856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).