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

C14H17BrN4O — CID 79343050

IUPAC3-[[5-bromo-3-(methylamino)-2-oxo-1,3-dihydroindol-6-yl]-methylamino]butanenitrile
SMILESCNC1C(=O)Nc2cc(N(C)C(C)CC#N)c(Br)cc21
InChIInChI=1S/C14H17BrN4O/c1-8(4-5-16)19(3)12-7-11-9(6-10(12)15)13(17-2)14(20)18-11/h6-8,13,17H,4H2,1-3H3,(H,18,20)
InChIKeyPMAGGECFFFQRDL-UHFFFAOYSA-N
MW337.22 g/mol
LogP2.40
Rot. Bonds4

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

3-[[5-bromo-3-(methylamino)-2-oxo-1,3-dihydroindol-6-yl]-methylamino]butanenitrile (PubChem CID 79343050) has the molecular formula C14H17BrN4O and a molecular weight of 337.22 g/mol. Its IUPAC name is 3-[[5-bromo-3-(methylamino)-2-oxo-1,3-dihydroindol-6-yl]-methylamino]butanenitrile.

Molecular Properties

Compound Name3-[[5-bromo-3-(methylamino)-2-oxo-1,3-dihydroindol-6-yl]-methylamino]butanenitrile
PubChem CID79343050
Molecular FormulaC14H17BrN4O
Molecular Weight337.22 g/mol
Exact Mass336.06
IUPAC Name3-[[5-bromo-3-(methylamino)-2-oxo-1,3-dihydroindol-6-yl]-methylamino]butanenitrile
SMILESCNC1C(=O)Nc2cc(N(C)C(C)CC#N)c(Br)cc21
InChIInChI=1S/C14H17BrN4O/c1-8(4-5-16)19(3)12-7-11-9(6-10(12)15)13(17-2)14(20)18-11/h6-8,13,17H,4H2,1-3H3,(H,18,20)
InChIKeyPMAGGECFFFQRDL-UHFFFAOYSA-N
XLogP2.40
TPSA68.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.22
LogP ≤ 52.40
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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Frequently Asked Questions

What is the IUPAC name of 3-[[5-bromo-3-(methylamino)-2-oxo-1,3-dihydroindol-6-yl]-methylamino]butanenitrile?
The IUPAC name of 3-[[5-bromo-3-(methylamino)-2-oxo-1,3-dihydroindol-6-yl]-methylamino]butanenitrile (CID 79343050) is 3-[[5-bromo-3-(methylamino)-2-oxo-1,3-dihydroindol-6-yl]-methylamino]butanenitrile.
What is the SMILES notation for 3-[[5-bromo-3-(methylamino)-2-oxo-1,3-dihydroindol-6-yl]-methylamino]butanenitrile?
The canonical SMILES for 3-[[5-bromo-3-(methylamino)-2-oxo-1,3-dihydroindol-6-yl]-methylamino]butanenitrile is CNC1C(=O)Nc2cc(N(C)C(C)CC#N)c(Br)cc21.
What is the InChIKey of 3-[[5-bromo-3-(methylamino)-2-oxo-1,3-dihydroindol-6-yl]-methylamino]butanenitrile?
The InChIKey is PMAGGECFFFQRDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN4O/c1-8(4-5-16)19(3)12-7-11-9(6-10(12)15)13(17-2)14(20)18-11/h6-8,13,17H,4H2,1-3H3,(H,18,20).
What are the key properties of 3-[[5-bromo-3-(methylamino)-2-oxo-1,3-dihydroindol-6-yl]-methylamino]butanenitrile?
3-[[5-bromo-3-(methylamino)-2-oxo-1,3-dihydroindol-6-yl]-methylamino]butanenitrile has a molecular weight of 337.22 g/mol, XLogP of 2.40, 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]butanenitrile is sourced from PubChem (CID 79343050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).