5-[(3-aminobutylamino)methyl]-1-methyl-3H-indol-2-one

C14H21N3O — CID 115199282

IUPAC5-[(3-aminobutylamino)methyl]-1-methyl-3H-indol-2-one
SMILESCC(N)CCNCc1ccc2c(c1)CC(=O)N2C
InChIInChI=1S/C14H21N3O/c1-10(15)5-6-16-9-11-3-4-13-12(7-11)8-14(18)17(13)2/h3-4,7,10,16H,5-6,8-9,15H2,1-2H3
InChIKeyINOVKDJSZRSLMR-UHFFFAOYSA-N
MW247.34 g/mol
LogP1.03
Rot. Bonds5

About 5-[(3-aminobutylamino)methyl]-1-methyl-3H-indol-2-one

5-[(3-aminobutylamino)methyl]-1-methyl-3H-indol-2-one (PubChem CID 115199282) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is 5-[(3-aminobutylamino)methyl]-1-methyl-3H-indol-2-one.

Molecular Properties

Compound Name5-[(3-aminobutylamino)methyl]-1-methyl-3H-indol-2-one
PubChem CID115199282
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC Name5-[(3-aminobutylamino)methyl]-1-methyl-3H-indol-2-one
SMILESCC(N)CCNCc1ccc2c(c1)CC(=O)N2C
InChIInChI=1S/C14H21N3O/c1-10(15)5-6-16-9-11-3-4-13-12(7-11)8-14(18)17(13)2/h3-4,7,10,16H,5-6,8-9,15H2,1-2H3
InChIKeyINOVKDJSZRSLMR-UHFFFAOYSA-N
XLogP1.03
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[(2-aminopropylamino)methyl]-1-methyl-3H-indol-2-one
CID 115196517
5-[(methoxymethylamino)methyl]-1-methyl-3H-indol-2-one
CID 115258520
5-[[(1-amino-3-methylbutan-2-yl)amino]methyl]-1-methyl-3H-indol-2-one
CID 115138117
5-[(2,3-dihydroxypropylamino)methyl]-1-methyl-3H-indol-2-one
CID 115122100
1-amino-3-[(1-methyl-2-oxo-3H-indol-5-yl)methyl]urea
CID 115192631
1-methyl-5-[2-(propan-2-ylamino)ethyl]-3H-indol-2-one
CID 82475334
N-[(1-methyl-2-oxo-3H-indol-5-yl)methyl]carbamoyl bromide
CID 115193579
6-(2-aminopropyl)-1-methyl-3,4-dihydroquinolin-2-one
CID 82190766
1-(3-aminobutyl)-5-(aminomethyl)-3H-indol-2-one
CID 115199281
1-methyl-5-[2-(2-sulfanylethylamino)ethyl]-3H-indol-2-one
CID 115224218
2-ethyl-N-[(1-methyl-2-oxo-3H-indol-5-yl)methyl]butanamide
CID 110781420
2-[2-(1-methyl-2-oxo-3H-indol-5-yl)ethylamino]acetamide
CID 115260099

Frequently Asked Questions

What is the IUPAC name of 5-[(3-aminobutylamino)methyl]-1-methyl-3H-indol-2-one?
The IUPAC name of 5-[(3-aminobutylamino)methyl]-1-methyl-3H-indol-2-one (CID 115199282) is 5-[(3-aminobutylamino)methyl]-1-methyl-3H-indol-2-one.
What is the SMILES notation for 5-[(3-aminobutylamino)methyl]-1-methyl-3H-indol-2-one?
The canonical SMILES for 5-[(3-aminobutylamino)methyl]-1-methyl-3H-indol-2-one is CC(N)CCNCc1ccc2c(c1)CC(=O)N2C.
What is the InChIKey of 5-[(3-aminobutylamino)methyl]-1-methyl-3H-indol-2-one?
The InChIKey is INOVKDJSZRSLMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O/c1-10(15)5-6-16-9-11-3-4-13-12(7-11)8-14(18)17(13)2/h3-4,7,10,16H,5-6,8-9,15H2,1-2H3.
What are the key properties of 5-[(3-aminobutylamino)methyl]-1-methyl-3H-indol-2-one?
5-[(3-aminobutylamino)methyl]-1-methyl-3H-indol-2-one has a molecular weight of 247.34 g/mol, XLogP of 1.03, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-aminobutylamino)methyl]-1-methyl-3H-indol-2-one is sourced from PubChem (CID 115199282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).