N-[3-[[[ethylamino-[2-(6-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide

C25H30FN5O — CID 111888959

IUPACN-[3-[[[ethylamino-[2-(6-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide
SMILESCCN/C(=N\Cc1cccc(NC(=O)C2CCC2)c1)NCCc1c[nH]c2cc(F)ccc12
InChIInChI=1S/C25H30FN5O/c1-2-27-25(28-12-11-19-16-29-23-14-20(26)9-10-22(19)23)30-15-17-5-3-8-21(13-17)31-24(32)18-6-4-7-18/h3,5,8-10,13-14,16,18,29H,2,4,6-7,11-12,15H2,1H3,(H,31,32)(H2,27,28,30)
InChIKeyPHJUADYZGCDFIA-UHFFFAOYSA-N
MW435.55 g/mol
LogP4.34
Rot. Bonds8

About N-[3-[[[ethylamino-[2-(6-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide

N-[3-[[[ethylamino-[2-(6-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide (PubChem CID 111888959) has the molecular formula C25H30FN5O and a molecular weight of 435.55 g/mol. Its IUPAC name is N-[3-[[[ethylamino-[2-(6-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[3-[[[ethylamino-[2-(6-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide
PubChem CID111888959
Molecular FormulaC25H30FN5O
Molecular Weight435.55 g/mol
Exact Mass435.24
IUPAC NameN-[3-[[[ethylamino-[2-(6-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide
SMILESCCN/C(=N\Cc1cccc(NC(=O)C2CCC2)c1)NCCc1c[nH]c2cc(F)ccc12
InChIInChI=1S/C25H30FN5O/c1-2-27-25(28-12-11-19-16-29-23-14-20(26)9-10-22(19)23)30-15-17-5-3-8-21(13-17)31-24(32)18-6-4-7-18/h3,5,8-10,13-14,16,18,29H,2,4,6-7,11-12,15H2,1H3,(H,31,32)(H2,27,28,30)
InChIKeyPHJUADYZGCDFIA-UHFFFAOYSA-N
XLogP4.34
TPSA81.31 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 54.34
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-[3-[[[ethylamino-[2-(5-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 111973469
N-[3-[[[ethylamino-[2-(6-methyl-1H-indol-3-yl)ethylamino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 111973948
1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(3-nitrophenyl)methyl]guanidine
CID 111888055
N-ethyl-4-[[[ethylamino-[2-(6-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]methyl]benzamide
CID 111888089
N-[3-[[[ethylamino-(pentylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 111129568
N-[3-[[[ethylamino-[2-(2-methoxy-5-methylphenyl)ethylamino]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide
CID 111388492
2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]guanidine
CID 111888071
N-[3-[[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclopentanecarboxamide
CID 110997401
N-[3-[[[[2-(3,4-dimethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide
CID 111213695
1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111888012
N-ethyl-3-[[[ethylamino-[2-(5-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]methyl]benzamide
CID 111972474
N-[3-[[[(cyclopropylmethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 111870181

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[ethylamino-[2-(6-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide?
The IUPAC name of N-[3-[[[ethylamino-[2-(6-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide (CID 111888959) is N-[3-[[[ethylamino-[2-(6-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide.
What is the SMILES notation for N-[3-[[[ethylamino-[2-(6-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide?
The canonical SMILES for N-[3-[[[ethylamino-[2-(6-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide is CCN/C(=N\Cc1cccc(NC(=O)C2CCC2)c1)NCCc1c[nH]c2cc(F)ccc12.
What is the InChIKey of N-[3-[[[ethylamino-[2-(6-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide?
The InChIKey is PHJUADYZGCDFIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN5O/c1-2-27-25(28-12-11-19-16-29-23-14-20(26)9-10-22(19)23)30-15-17-5-3-8-21(13-17)31-24(32)18-6-4-7-18/h3,5,8-10,13-14,16,18,29H,2,4,6-7,11-12,15H2,1H3,(H,31,32)(H2,27,28,30).
What are the key properties of N-[3-[[[ethylamino-[2-(6-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide?
N-[3-[[[ethylamino-[2-(6-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide has a molecular weight of 435.55 g/mol, XLogP of 4.34, 8 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[ethylamino-[2-(6-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide is sourced from PubChem (CID 111888959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).