N-[2-[[N-ethyl-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]-3-methylbenzamide

C23H28FN5O — CID 111972298

IUPACN-[2-[[N-ethyl-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]-3-methylbenzamide
SMILESCCN/C(=N\CCc1c[nH]c2ccc(F)cc12)NCCNC(=O)c1cccc(C)c1
InChIInChI=1S/C23H28FN5O/c1-3-25-23(28-12-11-26-22(30)17-6-4-5-16(2)13-17)27-10-9-18-15-29-21-8-7-19(24)14-20(18)21/h4-8,13-15,29H,3,9-12H2,1-2H3,(H,26,30)(H2,25,27,28)
InChIKeyPLSXMYHZHYUNAI-UHFFFAOYSA-N
MW409.51 g/mol
LogP3.14
Rot. Bonds8

About N-[2-[[N-ethyl-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]-3-methylbenzamide

N-[2-[[N-ethyl-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]-3-methylbenzamide (PubChem CID 111972298) has the molecular formula C23H28FN5O and a molecular weight of 409.51 g/mol. Its IUPAC name is N-[2-[[N-ethyl-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[2-[[N-ethyl-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]-3-methylbenzamide
PubChem CID111972298
Molecular FormulaC23H28FN5O
Molecular Weight409.51 g/mol
Exact Mass409.23
IUPAC NameN-[2-[[N-ethyl-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]-3-methylbenzamide
SMILESCCN/C(=N\CCc1c[nH]c2ccc(F)cc12)NCCNC(=O)c1cccc(C)c1
InChIInChI=1S/C23H28FN5O/c1-3-25-23(28-12-11-26-22(30)17-6-4-5-16(2)13-17)27-10-9-18-15-29-21-8-7-19(24)14-20(18)21/h4-8,13-15,29H,3,9-12H2,1-2H3,(H,26,30)(H2,25,27,28)
InChIKeyPLSXMYHZHYUNAI-UHFFFAOYSA-N
XLogP3.14
TPSA81.31 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 53.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[2-[[N-ethyl-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]-3-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-[[N-ethyl-N'-[2-(6-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]benzamide
CID 111888073
N-ethyl-3-[[[ethylamino-[2-(5-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]methyl]benzamide
CID 111972474
3-[[[ethylamino-[2-(5-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]methyl]-N-propylbenzamide
CID 111972968
N-[2-[[N-ethyl-N'-[2-(6-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide
CID 111888987
N-[2-[[N-ethyl-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide
CID 110996221
2-[[ethylamino-[2-(5-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]-N-propylacetamide
CID 111972304
N-[2-[bis(ethylamino)methylideneamino]ethyl]-3-methylbenzamide
CID 110917968
1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
CID 109407300
1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[2-(methanesulfonamido)ethyl]guanidine
CID 111972314
3-fluoro-N-[2-[[N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methylbenzamide
CID 111972084
N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[(3-fluorophenyl)methyl]benzamide
CID 67974203
2-[[ethylamino-[2-(5-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]-N-phenylacetamide;hydroiodide
CID 111972479

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-ethyl-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]-3-methylbenzamide?
The IUPAC name of N-[2-[[N-ethyl-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]-3-methylbenzamide (CID 111972298) is N-[2-[[N-ethyl-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]-3-methylbenzamide.
What is the SMILES notation for N-[2-[[N-ethyl-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]-3-methylbenzamide?
The canonical SMILES for N-[2-[[N-ethyl-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]-3-methylbenzamide is CCN/C(=N\CCc1c[nH]c2ccc(F)cc12)NCCNC(=O)c1cccc(C)c1.
What is the InChIKey of N-[2-[[N-ethyl-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]-3-methylbenzamide?
The InChIKey is PLSXMYHZHYUNAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN5O/c1-3-25-23(28-12-11-26-22(30)17-6-4-5-16(2)13-17)27-10-9-18-15-29-21-8-7-19(24)14-20(18)21/h4-8,13-15,29H,3,9-12H2,1-2H3,(H,26,30)(H2,25,27,28).
What are the key properties of N-[2-[[N-ethyl-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]-3-methylbenzamide?
N-[2-[[N-ethyl-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]-3-methylbenzamide has a molecular weight of 409.51 g/mol, XLogP of 3.14, 8 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-ethyl-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]-3-methylbenzamide is sourced from PubChem (CID 111972298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).