N-[2-[[N-ethyl-N'-[2-(6-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide

C23H27F2N5O — CID 111888987

IUPACN-[2-[[N-ethyl-N'-[2-(6-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide
SMILESCCN/C(=N\CCc1c[nH]c2cc(F)ccc12)NCCNC(=O)Cc1cccc(F)c1
InChIInChI=1S/C23H27F2N5O/c1-2-26-23(28-9-8-17-15-30-21-14-19(25)6-7-20(17)21)29-11-10-27-22(31)13-16-4-3-5-18(24)12-16/h3-7,12,14-15,30H,2,8-11,13H2,1H3,(H,27,31)(H2,26,28,29)
InChIKeyWMKLMUYKJSVCSI-UHFFFAOYSA-N
MW427.50 g/mol
LogP2.90
Rot. Bonds9

About N-[2-[[N-ethyl-N'-[2-(6-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide

N-[2-[[N-ethyl-N'-[2-(6-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide (PubChem CID 111888987) has the molecular formula C23H27F2N5O and a molecular weight of 427.50 g/mol. Its IUPAC name is N-[2-[[N-ethyl-N'-[2-(6-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-[2-[[N-ethyl-N'-[2-(6-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide
PubChem CID111888987
Molecular FormulaC23H27F2N5O
Molecular Weight427.50 g/mol
Exact Mass427.22
IUPAC NameN-[2-[[N-ethyl-N'-[2-(6-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide
SMILESCCN/C(=N\CCc1c[nH]c2cc(F)ccc12)NCCNC(=O)Cc1cccc(F)c1
InChIInChI=1S/C23H27F2N5O/c1-2-26-23(28-9-8-17-15-30-21-14-19(25)6-7-20(17)21)29-11-10-27-22(31)13-16-4-3-5-18(24)12-16/h3-7,12,14-15,30H,2,8-11,13H2,1H3,(H,27,31)(H2,26,28,29)
InChIKeyWMKLMUYKJSVCSI-UHFFFAOYSA-N
XLogP2.90
TPSA81.31 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 52.90
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'}

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Related Compounds

N-[2-[[N-ethyl-N'-[2-(6-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]benzamide
CID 111888073
N-[2-[[N-ethyl-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide
CID 110996221
2-[[ethylamino-[2-(6-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111888256
3-[[ethylamino-[2-(6-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]-N-propylpropanamide;hydroiodide
CID 111888210
N-[2-[[N-ethyl-N'-[2-(2-fluorophenyl)ethyl]carbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide
CID 111361370
N-[2-[[N-ethyl-N'-(3-methylbutyl)carbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide
CID 110978087
N-[2-[[N-ethyl-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]-3-methylbenzamide
CID 111972298
N-ethyl-4-[[[ethylamino-[2-(6-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]methyl]benzamide
CID 111888089
1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111888214
1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-(5-methoxypentyl)guanidine
CID 111888613
2-(3-benzylsulfonylpropyl)-1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]guanidine
CID 111887827
1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-(2-pyridin-2-ylethyl)guanidine
CID 111191536

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-ethyl-N'-[2-(6-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide?
The IUPAC name of N-[2-[[N-ethyl-N'-[2-(6-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide (CID 111888987) is N-[2-[[N-ethyl-N'-[2-(6-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide.
What is the SMILES notation for N-[2-[[N-ethyl-N'-[2-(6-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide?
The canonical SMILES for N-[2-[[N-ethyl-N'-[2-(6-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide is CCN/C(=N\CCc1c[nH]c2cc(F)ccc12)NCCNC(=O)Cc1cccc(F)c1.
What is the InChIKey of N-[2-[[N-ethyl-N'-[2-(6-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide?
The InChIKey is WMKLMUYKJSVCSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F2N5O/c1-2-26-23(28-9-8-17-15-30-21-14-19(25)6-7-20(17)21)29-11-10-27-22(31)13-16-4-3-5-18(24)12-16/h3-7,12,14-15,30H,2,8-11,13H2,1H3,(H,27,31)(H2,26,28,29).
What are the key properties of N-[2-[[N-ethyl-N'-[2-(6-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide?
N-[2-[[N-ethyl-N'-[2-(6-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide has a molecular weight of 427.50 g/mol, XLogP of 2.90, 9 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-(6-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide is sourced from PubChem (CID 111888987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).