N-[3-[[[ethylamino-[2-(5-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide

C25H31FIN5O — CID 111973469

IUPACN-[3-[[[ethylamino-[2-(5-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(NC(=O)C2CCC2)c1)NCCc1c[nH]c2ccc(F)cc12.I
InChIInChI=1S/C25H30FN5O.HI/c1-2-27-25(28-12-11-19-16-29-23-10-9-20(26)14-22(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);1H
InChIKeyPKQHVQDUAMQKDU-UHFFFAOYSA-N
MW563.46 g/mol
LogP4.96
Rot. Bonds8

About N-[3-[[[ethylamino-[2-(5-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide

N-[3-[[[ethylamino-[2-(5-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide (PubChem CID 111973469) has the molecular formula C25H31FIN5O and a molecular weight of 563.46 g/mol. Its IUPAC name is N-[3-[[[ethylamino-[2-(5-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[[ethylamino-[2-(5-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
PubChem CID111973469
Molecular FormulaC25H31FIN5O
Molecular Weight563.46 g/mol
Exact Mass563.16
IUPAC NameN-[3-[[[ethylamino-[2-(5-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(NC(=O)C2CCC2)c1)NCCc1c[nH]c2ccc(F)cc12.I
InChIInChI=1S/C25H30FN5O.HI/c1-2-27-25(28-12-11-19-16-29-23-10-9-20(26)14-22(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);1H
InChIKeyPKQHVQDUAMQKDU-UHFFFAOYSA-N
XLogP4.96
TPSA81.31 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.46
LogP ≤ 54.96
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[3-[[[ethylamino-[2-(6-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide
CID 111888959
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
2-[[ethylamino-[2-(5-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]-N-phenylacetamide;hydroiodide
CID 111972479
N-[3-[[[ethylamino-(pentylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 111129568
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-(5-fluoro-1H-indol-3-yl)ethyl]-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111989106
N-[3-[[[ethylamino-[2-(2-methoxy-5-methylphenyl)ethylamino]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide
CID 111388492
N-[3-[[[(cyclopropylmethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 111870181
N-[3-[[[ethylamino-(3-methoxypropylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 110976818
tert-butyl N-[2-[[N'-[[3-(cyclobutanecarbonylamino)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111885344
N-[3-[[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclopentanecarboxamide
CID 110997401

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[ethylamino-[2-(5-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide?
The IUPAC name of N-[3-[[[ethylamino-[2-(5-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide (CID 111973469) is N-[3-[[[ethylamino-[2-(5-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide.
What is the SMILES notation for N-[3-[[[ethylamino-[2-(5-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide?
The canonical SMILES for N-[3-[[[ethylamino-[2-(5-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide is CCN/C(=N\Cc1cccc(NC(=O)C2CCC2)c1)NCCc1c[nH]c2ccc(F)cc12.I.
What is the InChIKey of N-[3-[[[ethylamino-[2-(5-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide?
The InChIKey is PKQHVQDUAMQKDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN5O.HI/c1-2-27-25(28-12-11-19-16-29-23-10-9-20(26)14-22(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);1H.
What are the key properties of N-[3-[[[ethylamino-[2-(5-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide?
N-[3-[[[ethylamino-[2-(5-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide has a molecular weight of 563.46 g/mol, XLogP of 4.96, 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-(5-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide is sourced from PubChem (CID 111973469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).