1-(5-amino-2-methyl-2,3-dihydroindol-1-yl)octan-1-one

C17H26N2O — CID 43550092

IUPAC1-(5-amino-2-methyl-2,3-dihydroindol-1-yl)octan-1-one
SMILESCCCCCCCC(=O)N1c2ccc(N)cc2CC1C
InChIInChI=1S/C17H26N2O/c1-3-4-5-6-7-8-17(20)19-13(2)11-14-12-15(18)9-10-16(14)19/h9-10,12-13H,3-8,11,18H2,1-2H3
InChIKeyXMASAQBNEDGZRK-UHFFFAOYSA-N
MW274.41 g/mol
LogP3.91
Rot. Bonds6

About 1-(5-amino-2-methyl-2,3-dihydroindol-1-yl)octan-1-one

1-(5-amino-2-methyl-2,3-dihydroindol-1-yl)octan-1-one (PubChem CID 43550092) has the molecular formula C17H26N2O and a molecular weight of 274.41 g/mol. Its IUPAC name is 1-(5-amino-2-methyl-2,3-dihydroindol-1-yl)octan-1-one.

Molecular Properties

Compound Name1-(5-amino-2-methyl-2,3-dihydroindol-1-yl)octan-1-one
PubChem CID43550092
Molecular FormulaC17H26N2O
Molecular Weight274.41 g/mol
Exact Mass274.20
IUPAC Name1-(5-amino-2-methyl-2,3-dihydroindol-1-yl)octan-1-one
SMILESCCCCCCCC(=O)N1c2ccc(N)cc2CC1C
InChIInChI=1S/C17H26N2O/c1-3-4-5-6-7-8-17(20)19-13(2)11-14-12-15(18)9-10-16(14)19/h9-10,12-13H,3-8,11,18H2,1-2H3
InChIKeyXMASAQBNEDGZRK-UHFFFAOYSA-N
XLogP3.91
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-amino-2-methyl-2,3-dihydroindole-1-carboxamide
CID 43551503
1-(5-amino-2-methyl-2,3-dihydroindol-1-yl)-2-(2-methylphenyl)ethanone
CID 43550125
1-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)heptan-1-one
CID 5220666
1-(5-amino-2-methyl-2,3-dihydroindol-1-yl)-2-thiophen-2-ylethanone
CID 43550152
4-amino-1-(2-methyl-1-propanoyl-2,3-dihydroindol-5-yl)butan-1-one
CID 82341110
1-(5-amino-2-methyl-2,3-dihydroindol-1-yl)-2-thiophen-3-ylethanone
CID 43550096
(5-amino-2-methyl-2,3-dihydroindol-1-yl)-(azepan-1-yl)methanone
CID 79152708
1-butylsulfonyl-2-methyl-2,3-dihydroindol-5-amine
CID 43551068
(5-amino-2-methyl-2,3-dihydroindol-1-yl)-cyclohexylmethanone
CID 43550187
2-amino-1-(2-methyl-1-propanoyl-2,3-dihydroindol-5-yl)propan-1-one
CID 82341096
1-[2-methyl-5-(2-piperazin-1-ylethyl)-2,3-dihydroindol-1-yl]pentan-1-one
CID 82260573
1-[5-(2-amino-1-hydroxypropyl)-2-methyl-2,3-dihydroindol-1-yl]butan-1-one
CID 82341084

Frequently Asked Questions

What is the IUPAC name of 1-(5-amino-2-methyl-2,3-dihydroindol-1-yl)octan-1-one?
The IUPAC name of 1-(5-amino-2-methyl-2,3-dihydroindol-1-yl)octan-1-one (CID 43550092) is 1-(5-amino-2-methyl-2,3-dihydroindol-1-yl)octan-1-one.
What is the SMILES notation for 1-(5-amino-2-methyl-2,3-dihydroindol-1-yl)octan-1-one?
The canonical SMILES for 1-(5-amino-2-methyl-2,3-dihydroindol-1-yl)octan-1-one is CCCCCCCC(=O)N1c2ccc(N)cc2CC1C.
What is the InChIKey of 1-(5-amino-2-methyl-2,3-dihydroindol-1-yl)octan-1-one?
The InChIKey is XMASAQBNEDGZRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O/c1-3-4-5-6-7-8-17(20)19-13(2)11-14-12-15(18)9-10-16(14)19/h9-10,12-13H,3-8,11,18H2,1-2H3.
What are the key properties of 1-(5-amino-2-methyl-2,3-dihydroindol-1-yl)octan-1-one?
1-(5-amino-2-methyl-2,3-dihydroindol-1-yl)octan-1-one has a molecular weight of 274.41 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-amino-2-methyl-2,3-dihydroindol-1-yl)octan-1-one is sourced from PubChem (CID 43550092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).