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

C15H19ClN4O — CID 79343881

IUPAC3-[[5-chloro-3-(ethylamino)-2-oxo-1,3-dihydroindol-6-yl]-methylamino]butanenitrile
SMILESCCNC1C(=O)Nc2cc(N(C)C(C)CC#N)c(Cl)cc21
InChIInChI=1S/C15H19ClN4O/c1-4-18-14-10-7-11(16)13(8-12(10)19-15(14)21)20(3)9(2)5-6-17/h7-9,14,18H,4-5H2,1-3H3,(H,19,21)
InChIKeyKBBOLNJCROZBQA-UHFFFAOYSA-N
MW306.80 g/mol
LogP2.68
Rot. Bonds5

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

3-[[5-chloro-3-(ethylamino)-2-oxo-1,3-dihydroindol-6-yl]-methylamino]butanenitrile (PubChem CID 79343881) has the molecular formula C15H19ClN4O and a molecular weight of 306.80 g/mol. Its IUPAC name is 3-[[5-chloro-3-(ethylamino)-2-oxo-1,3-dihydroindol-6-yl]-methylamino]butanenitrile.

Molecular Properties

Compound Name3-[[5-chloro-3-(ethylamino)-2-oxo-1,3-dihydroindol-6-yl]-methylamino]butanenitrile
PubChem CID79343881
Molecular FormulaC15H19ClN4O
Molecular Weight306.80 g/mol
Exact Mass306.12
IUPAC Name3-[[5-chloro-3-(ethylamino)-2-oxo-1,3-dihydroindol-6-yl]-methylamino]butanenitrile
SMILESCCNC1C(=O)Nc2cc(N(C)C(C)CC#N)c(Cl)cc21
InChIInChI=1S/C15H19ClN4O/c1-4-18-14-10-7-11(16)13(8-12(10)19-15(14)21)20(3)9(2)5-6-17/h7-9,14,18H,4-5H2,1-3H3,(H,19,21)
InChIKeyKBBOLNJCROZBQA-UHFFFAOYSA-N
XLogP2.68
TPSA68.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.80
LogP ≤ 52.68
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-chloro-3-(ethylamino)-2-oxo-1,3-dihydroindol-6-yl]-methylamino]butanenitrile?
The IUPAC name of 3-[[5-chloro-3-(ethylamino)-2-oxo-1,3-dihydroindol-6-yl]-methylamino]butanenitrile (CID 79343881) is 3-[[5-chloro-3-(ethylamino)-2-oxo-1,3-dihydroindol-6-yl]-methylamino]butanenitrile.
What is the SMILES notation for 3-[[5-chloro-3-(ethylamino)-2-oxo-1,3-dihydroindol-6-yl]-methylamino]butanenitrile?
The canonical SMILES for 3-[[5-chloro-3-(ethylamino)-2-oxo-1,3-dihydroindol-6-yl]-methylamino]butanenitrile is CCNC1C(=O)Nc2cc(N(C)C(C)CC#N)c(Cl)cc21.
What is the InChIKey of 3-[[5-chloro-3-(ethylamino)-2-oxo-1,3-dihydroindol-6-yl]-methylamino]butanenitrile?
The InChIKey is KBBOLNJCROZBQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN4O/c1-4-18-14-10-7-11(16)13(8-12(10)19-15(14)21)20(3)9(2)5-6-17/h7-9,14,18H,4-5H2,1-3H3,(H,19,21).
What are the key properties of 3-[[5-chloro-3-(ethylamino)-2-oxo-1,3-dihydroindol-6-yl]-methylamino]butanenitrile?
3-[[5-chloro-3-(ethylamino)-2-oxo-1,3-dihydroindol-6-yl]-methylamino]butanenitrile has a molecular weight of 306.80 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-chloro-3-(ethylamino)-2-oxo-1,3-dihydroindol-6-yl]-methylamino]butanenitrile is sourced from PubChem (CID 79343881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).