4-[[[N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide

C20H23FIN5O — CID 111972695

IUPAC4-[[[N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
SMILESC/N=C(/NCCc1c[nH]c2ccc(F)cc12)NCc1ccc(C(N)=O)cc1.I
InChIInChI=1S/C20H22FN5O.HI/c1-23-20(26-11-13-2-4-14(5-3-13)19(22)27)24-9-8-15-12-25-18-7-6-16(21)10-17(15)18;/h2-7,10,12,25H,8-9,11H2,1H3,(H2,22,27)(H2,23,24,26);1H
InChIKeyUQXWPFZMDIVNDX-UHFFFAOYSA-N
MW495.34 g/mol
LogP2.93
Rot. Bonds6

About 4-[[[N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide

4-[[[N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide (PubChem CID 111972695) has the molecular formula C20H23FIN5O and a molecular weight of 495.34 g/mol. Its IUPAC name is 4-[[[N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide.

Molecular Properties

Compound Name4-[[[N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
PubChem CID111972695
Molecular FormulaC20H23FIN5O
Molecular Weight495.34 g/mol
Exact Mass495.09
IUPAC Name4-[[[N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
SMILESC/N=C(/NCCc1c[nH]c2ccc(F)cc12)NCc1ccc(C(N)=O)cc1.I
InChIInChI=1S/C20H22FN5O.HI/c1-23-20(26-11-13-2-4-14(5-3-13)19(22)27)24-9-8-15-12-25-18-7-6-16(21)10-17(15)18;/h2-7,10,12,25H,8-9,11H2,1H3,(H2,22,27)(H2,23,24,26);1H
InChIKeyUQXWPFZMDIVNDX-UHFFFAOYSA-N
XLogP2.93
TPSA95.30 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.34
LogP ≤ 52.93
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

4-[[[N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111972696
4-[[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 110996403
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111788208
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[[4-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111973299
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[[4-(methoxymethyl)phenyl]methyl]-2-methylguanidine
CID 111973300
N-benzyl-3-[[N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111972457
1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine
CID 111788113
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methylguanidine
CID 111972956
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine
CID 111787771
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111788775
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111972823
1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111973411

Frequently Asked Questions

What is the IUPAC name of 4-[[[N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide?
The IUPAC name of 4-[[[N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide (CID 111972695) is 4-[[[N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide.
What is the SMILES notation for 4-[[[N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide?
The canonical SMILES for 4-[[[N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide is C/N=C(/NCCc1c[nH]c2ccc(F)cc12)NCc1ccc(C(N)=O)cc1.I.
What is the InChIKey of 4-[[[N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide?
The InChIKey is UQXWPFZMDIVNDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5O.HI/c1-23-20(26-11-13-2-4-14(5-3-13)19(22)27)24-9-8-15-12-25-18-7-6-16(21)10-17(15)18;/h2-7,10,12,25H,8-9,11H2,1H3,(H2,22,27)(H2,23,24,26);1H.
What are the key properties of 4-[[[N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide?
4-[[[N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide has a molecular weight of 495.34 g/mol, XLogP of 2.93, 6 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 111972695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).