2-[(4-fluorophenyl)methyl]-3-[[N-(3-indol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]propanamide

C23H28FN5O — CID 111342109

IUPAC2-[(4-fluorophenyl)methyl]-3-[[N-(3-indol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]propanamide
SMILESC/N=C(/NCCCn1ccc2ccccc21)NCC(Cc1ccc(F)cc1)C(N)=O
InChIInChI=1S/C23H28FN5O/c1-26-23(27-12-4-13-29-14-11-18-5-2-3-6-21(18)29)28-16-19(22(25)30)15-17-7-9-20(24)10-8-17/h2-3,5-11,14,19H,4,12-13,15-16H2,1H3,(H2,25,30)(H2,26,27,28)
InChIKeyMBRYRTRIUMYDIK-UHFFFAOYSA-N
MW409.51 g/mol
LogP2.68
Rot. Bonds9

About 2-[(4-fluorophenyl)methyl]-3-[[N-(3-indol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]propanamide

2-[(4-fluorophenyl)methyl]-3-[[N-(3-indol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]propanamide (PubChem CID 111342109) has the molecular formula C23H28FN5O and a molecular weight of 409.51 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-3-[[N-(3-indol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]propanamide.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl]-3-[[N-(3-indol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]propanamide
PubChem CID111342109
Molecular FormulaC23H28FN5O
Molecular Weight409.51 g/mol
Exact Mass409.23
IUPAC Name2-[(4-fluorophenyl)methyl]-3-[[N-(3-indol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]propanamide
SMILESC/N=C(/NCCCn1ccc2ccccc21)NCC(Cc1ccc(F)cc1)C(N)=O
InChIInChI=1S/C23H28FN5O/c1-26-23(27-12-4-13-29-14-11-18-5-2-3-6-21(18)29)28-16-19(22(25)30)15-17-7-9-20(24)10-8-17/h2-3,5-11,14,19H,4,12-13,15-16H2,1H3,(H2,25,30)(H2,26,27,28)
InChIKeyMBRYRTRIUMYDIK-UHFFFAOYSA-N
XLogP2.68
TPSA84.44 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(3-indol-1-ylpropyl)-2-methyl-3-propylguanidine;hydroiodide
CID 111226439
methyl 3-[[N-(3-indol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]propanoate
CID 111341359
1-(3-indol-1-ylpropyl)-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine
CID 111341321
1-benzyl-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide
CID 110953617
N-[2-[[N-(3-indol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111341750
3-(4-fluorophenyl)-N-(3-indol-1-ylpropyl)-2-(5-methyltetrazol-1-yl)propanamide
CID 55739350
ethyl 4-[[N-(3-indol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide
CID 111341048
2,2-difluoro-N-(3-indol-1-ylpropyl)acetamide
CID 113218212
1-[3-(dimethylamino)propyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine
CID 111341203
1-(3-indol-1-ylpropyl)-3-(2-methoxyethyl)-2-methylguanidine
CID 110941078
1-[(3,4-dimethoxyphenyl)methyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine
CID 111201296
1-butan-2-yl-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide
CID 110944723

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl]-3-[[N-(3-indol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]propanamide?
The IUPAC name of 2-[(4-fluorophenyl)methyl]-3-[[N-(3-indol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]propanamide (CID 111342109) is 2-[(4-fluorophenyl)methyl]-3-[[N-(3-indol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]propanamide.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl]-3-[[N-(3-indol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]propanamide?
The canonical SMILES for 2-[(4-fluorophenyl)methyl]-3-[[N-(3-indol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]propanamide is C/N=C(/NCCCn1ccc2ccccc21)NCC(Cc1ccc(F)cc1)C(N)=O.
What is the InChIKey of 2-[(4-fluorophenyl)methyl]-3-[[N-(3-indol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]propanamide?
The InChIKey is MBRYRTRIUMYDIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN5O/c1-26-23(27-12-4-13-29-14-11-18-5-2-3-6-21(18)29)28-16-19(22(25)30)15-17-7-9-20(24)10-8-17/h2-3,5-11,14,19H,4,12-13,15-16H2,1H3,(H2,25,30)(H2,26,27,28).
What are the key properties of 2-[(4-fluorophenyl)methyl]-3-[[N-(3-indol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]propanamide?
2-[(4-fluorophenyl)methyl]-3-[[N-(3-indol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]propanamide has a molecular weight of 409.51 g/mol, XLogP of 2.68, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl]-3-[[N-(3-indol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]propanamide is sourced from PubChem (CID 111342109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).