1-[4-(methylamino)butyl]-5-(methylaminomethyl)-3H-indol-2-one

C15H23N3O — CID 115202033

IUPAC1-[4-(methylamino)butyl]-5-(methylaminomethyl)-3H-indol-2-one
SMILESCNCCCCN1C(=O)Cc2cc(CNC)ccc21
InChIInChI=1S/C15H23N3O/c1-16-7-3-4-8-18-14-6-5-12(11-17-2)9-13(14)10-15(18)19/h5-6,9,16-17H,3-4,7-8,10-11H2,1-2H3
InChIKeyKLCWRMKLIQRJJD-UHFFFAOYSA-N
MW261.37 g/mol
LogP1.29
Rot. Bonds7

About 1-[4-(methylamino)butyl]-5-(methylaminomethyl)-3H-indol-2-one

1-[4-(methylamino)butyl]-5-(methylaminomethyl)-3H-indol-2-one (PubChem CID 115202033) has the molecular formula C15H23N3O and a molecular weight of 261.37 g/mol. Its IUPAC name is 1-[4-(methylamino)butyl]-5-(methylaminomethyl)-3H-indol-2-one.

Molecular Properties

Compound Name1-[4-(methylamino)butyl]-5-(methylaminomethyl)-3H-indol-2-one
PubChem CID115202033
Molecular FormulaC15H23N3O
Molecular Weight261.37 g/mol
Exact Mass261.18
IUPAC Name1-[4-(methylamino)butyl]-5-(methylaminomethyl)-3H-indol-2-one
SMILESCNCCCCN1C(=O)Cc2cc(CNC)ccc21
InChIInChI=1S/C15H23N3O/c1-16-7-3-4-8-18-14-6-5-12(11-17-2)9-13(14)10-15(18)19/h5-6,9,16-17H,3-4,7-8,10-11H2,1-2H3
InChIKeyKLCWRMKLIQRJJD-UHFFFAOYSA-N
XLogP1.29
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 51.29
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

1-[2-(methylamino)ethyl]-5-(methylaminomethyl)-3H-indol-2-one
CID 115195920
1,5-bis(methylaminomethyl)-3H-indol-2-one
CID 115226998
1-(bromomethyl)-5-(methylaminomethyl)-3H-indol-2-one
CID 115262042
5-(methylaminomethyl)-1-(2-oxopropyl)-3H-indol-2-one
CID 115234861
5-[2-(methylamino)ethyl]-1-(3-sulfanylpropyl)-3H-indol-2-one
CID 115225243
3-[5-[2-(methylamino)ethyl]-2-oxo-3H-indol-1-yl]propanenitrile
CID 115231217
1-[2-(ethylamino)ethyl]-5-[2-(methylamino)ethyl]-3H-indol-2-one
CID 115206096
2-[[5-(methylaminomethyl)-2-oxo-3H-indol-1-yl]methyl]butanenitrile
CID 115253922
6-(methylaminomethyl)-4-[3-(methylamino)propyl]-1,4-benzoxazin-3-one
CID 115197922
1-methyl-6-(methylaminomethyl)-3H-indol-2-one
CID 82603428
methyl 4-[5-(aminomethyl)-2-oxo-3H-indol-1-yl]butanoate
CID 115233425
methyl 2-[5-(methylaminomethyl)-2-oxo-3H-indol-1-yl]-2-oxoacetate
CID 115142469

Frequently Asked Questions

What is the IUPAC name of 1-[4-(methylamino)butyl]-5-(methylaminomethyl)-3H-indol-2-one?
The IUPAC name of 1-[4-(methylamino)butyl]-5-(methylaminomethyl)-3H-indol-2-one (CID 115202033) is 1-[4-(methylamino)butyl]-5-(methylaminomethyl)-3H-indol-2-one.
What is the SMILES notation for 1-[4-(methylamino)butyl]-5-(methylaminomethyl)-3H-indol-2-one?
The canonical SMILES for 1-[4-(methylamino)butyl]-5-(methylaminomethyl)-3H-indol-2-one is CNCCCCN1C(=O)Cc2cc(CNC)ccc21.
What is the InChIKey of 1-[4-(methylamino)butyl]-5-(methylaminomethyl)-3H-indol-2-one?
The InChIKey is KLCWRMKLIQRJJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O/c1-16-7-3-4-8-18-14-6-5-12(11-17-2)9-13(14)10-15(18)19/h5-6,9,16-17H,3-4,7-8,10-11H2,1-2H3.
What are the key properties of 1-[4-(methylamino)butyl]-5-(methylaminomethyl)-3H-indol-2-one?
1-[4-(methylamino)butyl]-5-(methylaminomethyl)-3H-indol-2-one has a molecular weight of 261.37 g/mol, XLogP of 1.29, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(methylamino)butyl]-5-(methylaminomethyl)-3H-indol-2-one is sourced from PubChem (CID 115202033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).