N-(1H-indol-3-ylmethylideneamino)-3-(4-methylpiperazin-1-yl)propanamide

C17H23N5O — CID 790904

IUPACN-(1H-indol-3-ylmethylideneamino)-3-(4-methylpiperazin-1-yl)propanamide
SMILESCN1CCN(CCC(=O)NN=Cc2c[nH]c3ccccc23)CC1
InChIInChI=1S/C17H23N5O/c1-21-8-10-22(11-9-21)7-6-17(23)20-19-13-14-12-18-16-5-3-2-4-15(14)16/h2-5,12-13,18H,6-11H2,1H3,(H,20,23)
InChIKeyDXEHKLUPEBLHFD-UHFFFAOYSA-N
MW313.40 g/mol
LogP1.26
Rot. Bonds5

About N-(1H-indol-3-ylmethylideneamino)-3-(4-methylpiperazin-1-yl)propanamide

N-(1H-indol-3-ylmethylideneamino)-3-(4-methylpiperazin-1-yl)propanamide (PubChem CID 790904) has the molecular formula C17H23N5O and a molecular weight of 313.40 g/mol. Its IUPAC name is N-(1H-indol-3-ylmethylideneamino)-3-(4-methylpiperazin-1-yl)propanamide.

Molecular Properties

Compound NameN-(1H-indol-3-ylmethylideneamino)-3-(4-methylpiperazin-1-yl)propanamide
PubChem CID790904
Molecular FormulaC17H23N5O
Molecular Weight313.40 g/mol
Exact Mass313.19
IUPAC NameN-(1H-indol-3-ylmethylideneamino)-3-(4-methylpiperazin-1-yl)propanamide
SMILESCN1CCN(CCC(=O)NN=Cc2c[nH]c3ccccc23)CC1
InChIInChI=1S/C17H23N5O/c1-21-8-10-22(11-9-21)7-6-17(23)20-19-13-14-12-18-16-5-3-2-4-15(14)16/h2-5,12-13,18H,6-11H2,1H3,(H,20,23)
InChIKeyDXEHKLUPEBLHFD-UHFFFAOYSA-N
XLogP1.26
TPSA63.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-1H-indol-3-ylmethylideneamino]-N'-[(Z)-1H-indol-3-ylmethylideneamino]butanediamide
CID 136861417
N-(1H-indol-3-ylmethylideneamino)hexadecanamide
CID 136905846
N-(1H-indol-3-ylmethylideneamino)-2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]acetamide
CID 1391069
3-(3,6-diiodocarbazol-9-yl)-N-[(E)-1H-indol-3-ylmethylideneamino]propanamide
CID 135554404
N-benzyl-N'-(1H-indol-3-ylmethylideneamino)butanediamide
CID 3422533
3-(benzotriazol-1-yl)-N-[(E)-1H-indol-3-ylmethylideneamino]propanamide
CID 135635859
N-[(E)-1H-indol-3-ylmethylideneamino]-4-(4-methylphenyl)-4-oxobutanamide
CID 172933261
N-[(E)-1H-indol-3-ylmethylideneamino]-2-(4-methylphenyl)acetamide
CID 172980542
N-(1H-indol-3-ylmethylideneamino)-N'-[(E)-1H-indol-3-ylmethylideneamino]oxamide
CID 135810504
3-(4,5-diphenylimidazol-1-yl)-N-[(E)-1H-indol-3-ylmethylideneamino]propanamide
CID 135641994
1-hydroxy-3-(1H-indol-3-ylmethylideneamino)urea
CID 137212579
N-(3,4-dimethylphenyl)-N'-[(Z)-1H-indol-3-ylmethylideneamino]butanediamide
CID 136720944

Frequently Asked Questions

What is the IUPAC name of N-(1H-indol-3-ylmethylideneamino)-3-(4-methylpiperazin-1-yl)propanamide?
The IUPAC name of N-(1H-indol-3-ylmethylideneamino)-3-(4-methylpiperazin-1-yl)propanamide (CID 790904) is N-(1H-indol-3-ylmethylideneamino)-3-(4-methylpiperazin-1-yl)propanamide.
What is the SMILES notation for N-(1H-indol-3-ylmethylideneamino)-3-(4-methylpiperazin-1-yl)propanamide?
The canonical SMILES for N-(1H-indol-3-ylmethylideneamino)-3-(4-methylpiperazin-1-yl)propanamide is CN1CCN(CCC(=O)NN=Cc2c[nH]c3ccccc23)CC1.
What is the InChIKey of N-(1H-indol-3-ylmethylideneamino)-3-(4-methylpiperazin-1-yl)propanamide?
The InChIKey is DXEHKLUPEBLHFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O/c1-21-8-10-22(11-9-21)7-6-17(23)20-19-13-14-12-18-16-5-3-2-4-15(14)16/h2-5,12-13,18H,6-11H2,1H3,(H,20,23).
What are the key properties of N-(1H-indol-3-ylmethylideneamino)-3-(4-methylpiperazin-1-yl)propanamide?
N-(1H-indol-3-ylmethylideneamino)-3-(4-methylpiperazin-1-yl)propanamide has a molecular weight of 313.40 g/mol, XLogP of 1.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-indol-3-ylmethylideneamino)-3-(4-methylpiperazin-1-yl)propanamide is sourced from PubChem (CID 790904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).