3-[[5-bromo-3-(methylamino)-2-oxo-1,3-dihydroindol-6-yl]-methylamino]propanenitrile

C13H15BrN4O — CID 79342790

IUPAC3-[[5-bromo-3-(methylamino)-2-oxo-1,3-dihydroindol-6-yl]-methylamino]propanenitrile
SMILESCNC1C(=O)Nc2cc(N(C)CCC#N)c(Br)cc21
InChIInChI=1S/C13H15BrN4O/c1-16-12-8-6-9(14)11(18(2)5-3-4-15)7-10(8)17-13(12)19/h6-7,12,16H,3,5H2,1-2H3,(H,17,19)
InChIKeyQBPMHLSUEAHDID-UHFFFAOYSA-N
MW323.19 g/mol
LogP2.01
Rot. Bonds4

About 3-[[5-bromo-3-(methylamino)-2-oxo-1,3-dihydroindol-6-yl]-methylamino]propanenitrile

3-[[5-bromo-3-(methylamino)-2-oxo-1,3-dihydroindol-6-yl]-methylamino]propanenitrile (PubChem CID 79342790) has the molecular formula C13H15BrN4O and a molecular weight of 323.19 g/mol. Its IUPAC name is 3-[[5-bromo-3-(methylamino)-2-oxo-1,3-dihydroindol-6-yl]-methylamino]propanenitrile.

Molecular Properties

Compound Name3-[[5-bromo-3-(methylamino)-2-oxo-1,3-dihydroindol-6-yl]-methylamino]propanenitrile
PubChem CID79342790
Molecular FormulaC13H15BrN4O
Molecular Weight323.19 g/mol
Exact Mass322.04
IUPAC Name3-[[5-bromo-3-(methylamino)-2-oxo-1,3-dihydroindol-6-yl]-methylamino]propanenitrile
SMILESCNC1C(=O)Nc2cc(N(C)CCC#N)c(Br)cc21
InChIInChI=1S/C13H15BrN4O/c1-16-12-8-6-9(14)11(18(2)5-3-4-15)7-10(8)17-13(12)19/h6-7,12,16H,3,5H2,1-2H3,(H,17,19)
InChIKeyQBPMHLSUEAHDID-UHFFFAOYSA-N
XLogP2.01
TPSA68.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.19
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[5-bromo-3-(methylamino)-2-oxo-1,3-dihydroindol-6-yl]-methylamino]butanenitrile
CID 79343050
5-bromo-3-(ethylamino)-6-[methyl(3-methylbutyl)amino]-1,3-dihydroindol-2-one
CID 79343258
5-chloro-3-(methylamino)-6-[methyl(propyl)amino]-1,3-dihydroindol-2-one
CID 79349800
5-bromo-6-[ethyl(methyl)amino]-3-(propylamino)-1,3-dihydroindol-2-one
CID 79343471
2-[[5-chloro-3-(methylamino)-2-oxo-1,3-dihydroindol-6-yl]-(cyanomethyl)amino]acetonitrile
CID 79349440
5-bromo-6-[cyclobutylmethyl(ethyl)amino]-3-(methylamino)-1,3-dihydroindol-2-one
CID 107399220
5-chloro-3-(methylamino)-6-[methyl(3,3,3-trifluoropropyl)amino]-1,3-dihydroindol-2-one
CID 79344116
5-bromo-3-(ethylamino)-6-[(2-hydroxy-2-methylpropyl)-methylamino]-1,3-dihydroindol-2-one
CID 79378162
5-chloro-6-[cyclobutylmethyl(methyl)amino]-3-(methylamino)-1,3-dihydroindol-2-one
CID 79348594
5-bromo-3-(methylamino)-6-(3-methylbutoxy)-1,3-dihydroindol-2-one
CID 79342125
6-(azocan-1-yl)-5-bromo-3-(methylamino)-1,3-dihydroindol-2-one
CID 79344878
5-bromo-3-(ethylamino)-6-[ethyl(2-methylpropyl)amino]-1,3-dihydroindol-2-one
CID 79343711

Frequently Asked Questions

What is the IUPAC name of 3-[[5-bromo-3-(methylamino)-2-oxo-1,3-dihydroindol-6-yl]-methylamino]propanenitrile?
The IUPAC name of 3-[[5-bromo-3-(methylamino)-2-oxo-1,3-dihydroindol-6-yl]-methylamino]propanenitrile (CID 79342790) is 3-[[5-bromo-3-(methylamino)-2-oxo-1,3-dihydroindol-6-yl]-methylamino]propanenitrile.
What is the SMILES notation for 3-[[5-bromo-3-(methylamino)-2-oxo-1,3-dihydroindol-6-yl]-methylamino]propanenitrile?
The canonical SMILES for 3-[[5-bromo-3-(methylamino)-2-oxo-1,3-dihydroindol-6-yl]-methylamino]propanenitrile is CNC1C(=O)Nc2cc(N(C)CCC#N)c(Br)cc21.
What is the InChIKey of 3-[[5-bromo-3-(methylamino)-2-oxo-1,3-dihydroindol-6-yl]-methylamino]propanenitrile?
The InChIKey is QBPMHLSUEAHDID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN4O/c1-16-12-8-6-9(14)11(18(2)5-3-4-15)7-10(8)17-13(12)19/h6-7,12,16H,3,5H2,1-2H3,(H,17,19).
What are the key properties of 3-[[5-bromo-3-(methylamino)-2-oxo-1,3-dihydroindol-6-yl]-methylamino]propanenitrile?
3-[[5-bromo-3-(methylamino)-2-oxo-1,3-dihydroindol-6-yl]-methylamino]propanenitrile has a molecular weight of 323.19 g/mol, XLogP of 2.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-bromo-3-(methylamino)-2-oxo-1,3-dihydroindol-6-yl]-methylamino]propanenitrile is sourced from PubChem (CID 79342790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).