propan-2-yl 3-[[N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]propanoate

C18H25FN4O2 — CID 111888313

IUPACpropan-2-yl 3-[[N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]propanoate
SMILESC/N=C(\NCCC(=O)OC(C)C)NCCc1c[nH]c2cc(F)ccc12
InChIInChI=1S/C18H25FN4O2/c1-12(2)25-17(24)7-9-22-18(20-3)21-8-6-13-11-23-16-10-14(19)4-5-15(13)16/h4-5,10-12,23H,6-9H2,1-3H3,(H2,20,21,22)
InChIKeyBMHGAMAAHMWYFK-UHFFFAOYSA-N
MW348.42 g/mol
LogP2.36
Rot. Bonds7

About propan-2-yl 3-[[N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]propanoate

propan-2-yl 3-[[N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]propanoate (PubChem CID 111888313) has the molecular formula C18H25FN4O2 and a molecular weight of 348.42 g/mol. Its IUPAC name is propan-2-yl 3-[[N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl 3-[[N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]propanoate
PubChem CID111888313
Molecular FormulaC18H25FN4O2
Molecular Weight348.42 g/mol
Exact Mass348.20
IUPAC Namepropan-2-yl 3-[[N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]propanoate
SMILESC/N=C(\NCCC(=O)OC(C)C)NCCc1c[nH]c2cc(F)ccc12
InChIInChI=1S/C18H25FN4O2/c1-12(2)25-17(24)7-9-22-18(20-3)21-8-6-13-11-23-16-10-14(19)4-5-15(13)16/h4-5,10-12,23H,6-9H2,1-3H3,(H2,20,21,22)
InChIKeyBMHGAMAAHMWYFK-UHFFFAOYSA-N
XLogP2.36
TPSA78.51 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

propan-2-yl 3-[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]propanoate
CID 110996447
N-[2-[[N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111887695
N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylpropanamide
CID 49408649
1-(2,2-dicyclopropylethyl)-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine
CID 111691028
1-[3-(dimethylamino)propyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine
CID 111888705
N-cyclopropyl-4-[[N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]butanamide;hydroiodide
CID 111888530
(2R)-2-amino-N-[2-(6-fluoro-1H-indol-3-yl)ethyl]propanamide
CID 119280010
1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine
CID 111368165
2-cyclopentyl-N-[2-[[N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide
CID 111888905
3-[[N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide
CID 111972408
1-[2-(2-butoxyethoxy)ethyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111694115
propan-2-yl 3-[[ethylamino-[2-(6-methyl-1H-indol-3-yl)ethylamino]methylidene]amino]propanoate
CID 111973770

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[[N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]propanoate?
The IUPAC name of propan-2-yl 3-[[N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]propanoate (CID 111888313) is propan-2-yl 3-[[N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]propanoate.
What is the SMILES notation for propan-2-yl 3-[[N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]propanoate?
The canonical SMILES for propan-2-yl 3-[[N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]propanoate is C/N=C(\NCCC(=O)OC(C)C)NCCc1c[nH]c2cc(F)ccc12.
What is the InChIKey of propan-2-yl 3-[[N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]propanoate?
The InChIKey is BMHGAMAAHMWYFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN4O2/c1-12(2)25-17(24)7-9-22-18(20-3)21-8-6-13-11-23-16-10-14(19)4-5-15(13)16/h4-5,10-12,23H,6-9H2,1-3H3,(H2,20,21,22).
What are the key properties of propan-2-yl 3-[[N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]propanoate?
propan-2-yl 3-[[N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]propanoate has a molecular weight of 348.42 g/mol, XLogP of 2.36, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[[N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]propanoate is sourced from PubChem (CID 111888313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).