N-ethyl-4-[[[ethylamino-[2-(6-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]methyl]benzamide

C23H28FN5O — CID 111888089

IUPACN-ethyl-4-[[[ethylamino-[2-(6-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]methyl]benzamide
SMILESCCNC(=O)c1ccc(C/N=C(\NCC)NCCc2c[nH]c3cc(F)ccc23)cc1
InChIInChI=1S/C23H28FN5O/c1-3-25-22(30)17-7-5-16(6-8-17)14-29-23(26-4-2)27-12-11-18-15-28-21-13-19(24)9-10-20(18)21/h5-10,13,15,28H,3-4,11-12,14H2,1-2H3,(H,25,30)(H2,26,27,29)
InChIKeyJMUNLMFNIWETDM-UHFFFAOYSA-N
MW409.51 g/mol
LogP3.35
Rot. Bonds8

About N-ethyl-4-[[[ethylamino-[2-(6-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]methyl]benzamide

N-ethyl-4-[[[ethylamino-[2-(6-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]methyl]benzamide (PubChem CID 111888089) has the molecular formula C23H28FN5O and a molecular weight of 409.51 g/mol. Its IUPAC name is N-ethyl-4-[[[ethylamino-[2-(6-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]methyl]benzamide.

Molecular Properties

Compound NameN-ethyl-4-[[[ethylamino-[2-(6-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]methyl]benzamide
PubChem CID111888089
Molecular FormulaC23H28FN5O
Molecular Weight409.51 g/mol
Exact Mass409.23
IUPAC NameN-ethyl-4-[[[ethylamino-[2-(6-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]methyl]benzamide
SMILESCCNC(=O)c1ccc(C/N=C(\NCC)NCCc2c[nH]c3cc(F)ccc23)cc1
InChIInChI=1S/C23H28FN5O/c1-3-25-22(30)17-7-5-16(6-8-17)14-29-23(26-4-2)27-12-11-18-15-28-21-13-19(24)9-10-20(18)21/h5-10,13,15,28H,3-4,11-12,14H2,1-2H3,(H,25,30)(H2,26,27,29)
InChIKeyJMUNLMFNIWETDM-UHFFFAOYSA-N
XLogP3.35
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 ≤ 53.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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

1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(4-methylsulfonylphenyl)methyl]guanidine
CID 111888571
N-ethyl-3-[[[ethylamino-[2-(5-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]methyl]benzamide
CID 111972474
1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine
CID 111888787
N-[2-[[N-ethyl-N'-[2-(6-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]benzamide
CID 111888073
1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111377467
4-[[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]methyl]-N-methylbenzamide
CID 110995217
1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111888813
N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]methyl]benzamide
CID 110995225
1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111377466
2-[[ethylamino-[2-(6-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111888256
N-butyl-4-[[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]methyl]benzamide
CID 110995951
1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(3-nitrophenyl)methyl]guanidine
CID 111888055

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[[[ethylamino-[2-(6-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]methyl]benzamide?
The IUPAC name of N-ethyl-4-[[[ethylamino-[2-(6-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]methyl]benzamide (CID 111888089) is N-ethyl-4-[[[ethylamino-[2-(6-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]methyl]benzamide.
What is the SMILES notation for N-ethyl-4-[[[ethylamino-[2-(6-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]methyl]benzamide?
The canonical SMILES for N-ethyl-4-[[[ethylamino-[2-(6-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]methyl]benzamide is CCNC(=O)c1ccc(C/N=C(\NCC)NCCc2c[nH]c3cc(F)ccc23)cc1.
What is the InChIKey of N-ethyl-4-[[[ethylamino-[2-(6-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]methyl]benzamide?
The InChIKey is JMUNLMFNIWETDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN5O/c1-3-25-22(30)17-7-5-16(6-8-17)14-29-23(26-4-2)27-12-11-18-15-28-21-13-19(24)9-10-20(18)21/h5-10,13,15,28H,3-4,11-12,14H2,1-2H3,(H,25,30)(H2,26,27,29).
What are the key properties of N-ethyl-4-[[[ethylamino-[2-(6-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]methyl]benzamide?
N-ethyl-4-[[[ethylamino-[2-(6-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]methyl]benzamide has a molecular weight of 409.51 g/mol, XLogP of 3.35, 8 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[[[ethylamino-[2-(6-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]methyl]benzamide is sourced from PubChem (CID 111888089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).