3-[[[ethylamino-[2-(5-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]methyl]-N-propylbenzamide

C24H30FN5O — CID 111972968

IUPAC3-[[[ethylamino-[2-(5-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]methyl]-N-propylbenzamide
SMILESCCCNC(=O)c1cccc(C/N=C(\NCC)NCCc2c[nH]c3ccc(F)cc23)c1
InChIInChI=1S/C24H30FN5O/c1-3-11-27-23(31)18-7-5-6-17(13-18)15-30-24(26-4-2)28-12-10-19-16-29-22-9-8-20(25)14-21(19)22/h5-9,13-14,16,29H,3-4,10-12,15H2,1-2H3,(H,27,31)(H2,26,28,30)
InChIKeyUSVRRDCLZUJUMM-UHFFFAOYSA-N
MW423.54 g/mol
LogP3.74
Rot. Bonds9

About 3-[[[ethylamino-[2-(5-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]methyl]-N-propylbenzamide

3-[[[ethylamino-[2-(5-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]methyl]-N-propylbenzamide (PubChem CID 111972968) has the molecular formula C24H30FN5O and a molecular weight of 423.54 g/mol. Its IUPAC name is 3-[[[ethylamino-[2-(5-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]methyl]-N-propylbenzamide.

Molecular Properties

Compound Name3-[[[ethylamino-[2-(5-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]methyl]-N-propylbenzamide
PubChem CID111972968
Molecular FormulaC24H30FN5O
Molecular Weight423.54 g/mol
Exact Mass423.24
IUPAC Name3-[[[ethylamino-[2-(5-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]methyl]-N-propylbenzamide
SMILESCCCNC(=O)c1cccc(C/N=C(\NCC)NCCc2c[nH]c3ccc(F)cc23)c1
InChIInChI=1S/C24H30FN5O/c1-3-11-27-23(31)18-7-5-6-17(13-18)15-30-24(26-4-2)28-12-10-19-16-29-22-9-8-20(25)14-21(19)22/h5-9,13-14,16,29H,3-4,10-12,15H2,1-2H3,(H,27,31)(H2,26,28,30)
InChIKeyUSVRRDCLZUJUMM-UHFFFAOYSA-N
XLogP3.74
TPSA81.31 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 53.74
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

N-ethyl-3-[[[ethylamino-[2-(5-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]methyl]benzamide
CID 111972474
2-[[ethylamino-[2-(5-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]-N-propylacetamide
CID 111972304
3-[[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]methyl]-N-propylbenzamide
CID 111362791
N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[(3-fluorophenyl)methyl]benzamide
CID 67974203
N-[2-[[N-ethyl-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]-3-methylbenzamide
CID 111972298
1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111989106
N-ethyl-4-[[[ethylamino-[2-(6-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]methyl]benzamide
CID 111888089
N-[3-[[[ethylamino-[2-(5-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 111973469
3-[[[N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-propylbenzamide;hydroiodide
CID 111888364
3-[[[ethylamino-(2-phenylethylamino)methylidene]amino]methyl]-N-propylbenzamide;hydroiodide
CID 111135062
2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine
CID 111972914
3-[[[ethylamino-[[1-(3-fluorophenyl)cyclopropyl]methylamino]methylidene]amino]methyl]-N-propylbenzamide
CID 111638286

Frequently Asked Questions

What is the IUPAC name of 3-[[[ethylamino-[2-(5-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]methyl]-N-propylbenzamide?
The IUPAC name of 3-[[[ethylamino-[2-(5-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]methyl]-N-propylbenzamide (CID 111972968) is 3-[[[ethylamino-[2-(5-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]methyl]-N-propylbenzamide.
What is the SMILES notation for 3-[[[ethylamino-[2-(5-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]methyl]-N-propylbenzamide?
The canonical SMILES for 3-[[[ethylamino-[2-(5-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]methyl]-N-propylbenzamide is CCCNC(=O)c1cccc(C/N=C(\NCC)NCCc2c[nH]c3ccc(F)cc23)c1.
What is the InChIKey of 3-[[[ethylamino-[2-(5-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]methyl]-N-propylbenzamide?
The InChIKey is USVRRDCLZUJUMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN5O/c1-3-11-27-23(31)18-7-5-6-17(13-18)15-30-24(26-4-2)28-12-10-19-16-29-22-9-8-20(25)14-21(19)22/h5-9,13-14,16,29H,3-4,10-12,15H2,1-2H3,(H,27,31)(H2,26,28,30).
What are the key properties of 3-[[[ethylamino-[2-(5-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]methyl]-N-propylbenzamide?
3-[[[ethylamino-[2-(5-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]methyl]-N-propylbenzamide has a molecular weight of 423.54 g/mol, XLogP of 3.74, 9 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[ethylamino-[2-(5-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]methyl]-N-propylbenzamide is sourced from PubChem (CID 111972968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).