N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]methyl]benzamide

C23H28N6O2 — CID 110995225

IUPACN-(2-amino-2-oxoethyl)-4-[[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]methyl]benzamide
SMILESCCN/C(=N\Cc1ccc(C(=O)NCC(N)=O)cc1)NCCc1c[nH]c2ccccc12
InChIInChI=1S/C23H28N6O2/c1-2-25-23(26-12-11-18-14-27-20-6-4-3-5-19(18)20)29-13-16-7-9-17(10-8-16)22(31)28-15-21(24)30/h3-10,14,27H,2,11-13,15H2,1H3,(H2,24,30)(H,28,31)(H2,25,26,29)
InChIKeyWMCQLLXEKBDDGO-UHFFFAOYSA-N
MW420.52 g/mol
LogP1.68
Rot. Bonds9

About N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]methyl]benzamide

N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]methyl]benzamide (PubChem CID 110995225) has the molecular formula C23H28N6O2 and a molecular weight of 420.52 g/mol. Its IUPAC name is N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]methyl]benzamide.

Molecular Properties

Compound NameN-(2-amino-2-oxoethyl)-4-[[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]methyl]benzamide
PubChem CID110995225
Molecular FormulaC23H28N6O2
Molecular Weight420.52 g/mol
Exact Mass420.23
IUPAC NameN-(2-amino-2-oxoethyl)-4-[[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]methyl]benzamide
SMILESCCN/C(=N\Cc1ccc(C(=O)NCC(N)=O)cc1)NCCc1c[nH]c2ccccc12
InChIInChI=1S/C23H28N6O2/c1-2-25-23(26-12-11-18-14-27-20-6-4-3-5-19(18)20)29-13-16-7-9-17(10-8-16)22(31)28-15-21(24)30/h3-10,14,27H,2,11-13,15H2,1H3,(H2,24,30)(H,28,31)(H2,25,26,29)
InChIKeyWMCQLLXEKBDDGO-UHFFFAOYSA-N
XLogP1.68
TPSA124.40 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 51.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-[[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]methyl]-N-methylbenzamide
CID 110995217
N-butyl-4-[[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]methyl]benzamide
CID 110995951
N,N-diethyl-4-[[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]methyl]benzamide
CID 110995213
N-(2-amino-2-oxoethyl)-4-[[[ethylamino-(2-phenylethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111135458
1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[[4-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 110995466
N-ethyl-4-[[[ethylamino-[2-(6-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]methyl]benzamide
CID 111888089
1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 110996502
2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-[2-(1H-indol-3-yl)ethyl]guanidine
CID 111791088
1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 110995228
N-(2-amino-2-oxoethyl)-4-[[[[2-(4-tert-butylphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111892130
N-(2-amino-2-oxoethyl)-4-[[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111191579
1-N,4-N-bis[2-(1H-indol-3-yl)ethyl]benzene-1,4-dicarboxamide
CID 42988811

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]methyl]benzamide?
The IUPAC name of N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]methyl]benzamide (CID 110995225) is N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]methyl]benzamide.
What is the SMILES notation for N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]methyl]benzamide?
The canonical SMILES for N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]methyl]benzamide is CCN/C(=N\Cc1ccc(C(=O)NCC(N)=O)cc1)NCCc1c[nH]c2ccccc12.
What is the InChIKey of N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]methyl]benzamide?
The InChIKey is WMCQLLXEKBDDGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O2/c1-2-25-23(26-12-11-18-14-27-20-6-4-3-5-19(18)20)29-13-16-7-9-17(10-8-16)22(31)28-15-21(24)30/h3-10,14,27H,2,11-13,15H2,1H3,(H2,24,30)(H,28,31)(H2,25,26,29).
What are the key properties of N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]methyl]benzamide?
N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]methyl]benzamide has a molecular weight of 420.52 g/mol, XLogP of 1.68, 9 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]methyl]benzamide is sourced from PubChem (CID 110995225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).