N-(cyanomethyl)-2-(cyclohexylmethyl)-3-(2,3-dihydro-1H-indol-3-yl)-3-oxopropanamide

C20H25N3O2 — CID 87874213

IUPACN-(cyanomethyl)-2-(cyclohexylmethyl)-3-(2,3-dihydro-1H-indol-3-yl)-3-oxopropanamide
SMILESN#CCNC(=O)C(CC1CCCCC1)C(=O)C1CNc2ccccc21
InChIInChI=1S/C20H25N3O2/c21-10-11-22-20(25)16(12-14-6-2-1-3-7-14)19(24)17-13-23-18-9-5-4-8-15(17)18/h4-5,8-9,14,16-17,23H,1-3,6-7,11-13H2,(H,22,25)
InChIKeyNGMXGBNZOQHKNN-UHFFFAOYSA-N
MW339.44 g/mol
LogP2.99
Rot. Bonds6

About N-(cyanomethyl)-2-(cyclohexylmethyl)-3-(2,3-dihydro-1H-indol-3-yl)-3-oxopropanamide

N-(cyanomethyl)-2-(cyclohexylmethyl)-3-(2,3-dihydro-1H-indol-3-yl)-3-oxopropanamide (PubChem CID 87874213) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is N-(cyanomethyl)-2-(cyclohexylmethyl)-3-(2,3-dihydro-1H-indol-3-yl)-3-oxopropanamide.

Molecular Properties

Compound NameN-(cyanomethyl)-2-(cyclohexylmethyl)-3-(2,3-dihydro-1H-indol-3-yl)-3-oxopropanamide
PubChem CID87874213
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC NameN-(cyanomethyl)-2-(cyclohexylmethyl)-3-(2,3-dihydro-1H-indol-3-yl)-3-oxopropanamide
SMILESN#CCNC(=O)C(CC1CCCCC1)C(=O)C1CNc2ccccc21
InChIInChI=1S/C20H25N3O2/c21-10-11-22-20(25)16(12-14-6-2-1-3-7-14)19(24)17-13-23-18-9-5-4-8-15(17)18/h4-5,8-9,14,16-17,23H,1-3,6-7,11-13H2,(H,22,25)
InChIKeyNGMXGBNZOQHKNN-UHFFFAOYSA-N
XLogP2.99
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-2-(cyclohexylmethyl)-3-(2,3-dihydro-1H-indol-3-yl)-3-oxopropanamide?
The IUPAC name of N-(cyanomethyl)-2-(cyclohexylmethyl)-3-(2,3-dihydro-1H-indol-3-yl)-3-oxopropanamide (CID 87874213) is N-(cyanomethyl)-2-(cyclohexylmethyl)-3-(2,3-dihydro-1H-indol-3-yl)-3-oxopropanamide.
What is the SMILES notation for N-(cyanomethyl)-2-(cyclohexylmethyl)-3-(2,3-dihydro-1H-indol-3-yl)-3-oxopropanamide?
The canonical SMILES for N-(cyanomethyl)-2-(cyclohexylmethyl)-3-(2,3-dihydro-1H-indol-3-yl)-3-oxopropanamide is N#CCNC(=O)C(CC1CCCCC1)C(=O)C1CNc2ccccc21.
What is the InChIKey of N-(cyanomethyl)-2-(cyclohexylmethyl)-3-(2,3-dihydro-1H-indol-3-yl)-3-oxopropanamide?
The InChIKey is NGMXGBNZOQHKNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2/c21-10-11-22-20(25)16(12-14-6-2-1-3-7-14)19(24)17-13-23-18-9-5-4-8-15(17)18/h4-5,8-9,14,16-17,23H,1-3,6-7,11-13H2,(H,22,25).
What are the key properties of N-(cyanomethyl)-2-(cyclohexylmethyl)-3-(2,3-dihydro-1H-indol-3-yl)-3-oxopropanamide?
N-(cyanomethyl)-2-(cyclohexylmethyl)-3-(2,3-dihydro-1H-indol-3-yl)-3-oxopropanamide has a molecular weight of 339.44 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-2-(cyclohexylmethyl)-3-(2,3-dihydro-1H-indol-3-yl)-3-oxopropanamide is sourced from PubChem (CID 87874213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).