N-[1-cyano-2-(2-oxo-1,3-dihydroindol-3-yl)ethyl]-N-methyl-2-(2-methylpropyl)-N'-propylpropanediamide

C22H30N4O3 — CID 168892856

IUPACN-[1-cyano-2-(2-oxo-1,3-dihydroindol-3-yl)ethyl]-N-methyl-2-(2-methylpropyl)-N'-propylpropanediamide
SMILESCCCNC(=O)C(CC(C)C)C(=O)N(C)C(C#N)CC1C(=O)Nc2ccccc21
InChIInChI=1S/C22H30N4O3/c1-5-10-24-20(27)18(11-14(2)3)22(29)26(4)15(13-23)12-17-16-8-6-7-9-19(16)25-21(17)28/h6-9,14-15,17-18H,5,10-12H2,1-4H3,(H,24,27)(H,25,28)
InChIKeyOEYSGQHIOOOCAB-UHFFFAOYSA-N
MW398.51 g/mol
LogP2.65
Rot. Bonds9

About N-[1-cyano-2-(2-oxo-1,3-dihydroindol-3-yl)ethyl]-N-methyl-2-(2-methylpropyl)-N'-propylpropanediamide

N-[1-cyano-2-(2-oxo-1,3-dihydroindol-3-yl)ethyl]-N-methyl-2-(2-methylpropyl)-N'-propylpropanediamide (PubChem CID 168892856) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is N-[1-cyano-2-(2-oxo-1,3-dihydroindol-3-yl)ethyl]-N-methyl-2-(2-methylpropyl)-N'-propylpropanediamide.

Molecular Properties

Compound NameN-[1-cyano-2-(2-oxo-1,3-dihydroindol-3-yl)ethyl]-N-methyl-2-(2-methylpropyl)-N'-propylpropanediamide
PubChem CID168892856
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC NameN-[1-cyano-2-(2-oxo-1,3-dihydroindol-3-yl)ethyl]-N-methyl-2-(2-methylpropyl)-N'-propylpropanediamide
SMILESCCCNC(=O)C(CC(C)C)C(=O)N(C)C(C#N)CC1C(=O)Nc2ccccc21
InChIInChI=1S/C22H30N4O3/c1-5-10-24-20(27)18(11-14(2)3)22(29)26(4)15(13-23)12-17-16-8-6-7-9-19(16)25-21(17)28/h6-9,14-15,17-18H,5,10-12H2,1-4H3,(H,24,27)(H,25,28)
InChIKeyOEYSGQHIOOOCAB-UHFFFAOYSA-N
XLogP2.65
TPSA102.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-cyano-2-(2-oxo-1,3-dihydroindol-3-yl)ethyl]-N-methyl-2-(2-methylpropyl)-N'-propylpropanediamide?
The IUPAC name of N-[1-cyano-2-(2-oxo-1,3-dihydroindol-3-yl)ethyl]-N-methyl-2-(2-methylpropyl)-N'-propylpropanediamide (CID 168892856) is N-[1-cyano-2-(2-oxo-1,3-dihydroindol-3-yl)ethyl]-N-methyl-2-(2-methylpropyl)-N'-propylpropanediamide.
What is the SMILES notation for N-[1-cyano-2-(2-oxo-1,3-dihydroindol-3-yl)ethyl]-N-methyl-2-(2-methylpropyl)-N'-propylpropanediamide?
The canonical SMILES for N-[1-cyano-2-(2-oxo-1,3-dihydroindol-3-yl)ethyl]-N-methyl-2-(2-methylpropyl)-N'-propylpropanediamide is CCCNC(=O)C(CC(C)C)C(=O)N(C)C(C#N)CC1C(=O)Nc2ccccc21.
What is the InChIKey of N-[1-cyano-2-(2-oxo-1,3-dihydroindol-3-yl)ethyl]-N-methyl-2-(2-methylpropyl)-N'-propylpropanediamide?
The InChIKey is OEYSGQHIOOOCAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3/c1-5-10-24-20(27)18(11-14(2)3)22(29)26(4)15(13-23)12-17-16-8-6-7-9-19(16)25-21(17)28/h6-9,14-15,17-18H,5,10-12H2,1-4H3,(H,24,27)(H,25,28).
What are the key properties of N-[1-cyano-2-(2-oxo-1,3-dihydroindol-3-yl)ethyl]-N-methyl-2-(2-methylpropyl)-N'-propylpropanediamide?
N-[1-cyano-2-(2-oxo-1,3-dihydroindol-3-yl)ethyl]-N-methyl-2-(2-methylpropyl)-N'-propylpropanediamide has a molecular weight of 398.51 g/mol, XLogP of 2.65, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-cyano-2-(2-oxo-1,3-dihydroindol-3-yl)ethyl]-N-methyl-2-(2-methylpropyl)-N'-propylpropanediamide is sourced from PubChem (CID 168892856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).