2-[[[2-(5-fluoro-1H-indol-3-yl)ethylamino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C21H31FIN5O2 — CID 110034374

IUPAC2-[[[2-(5-fluoro-1H-indol-3-yl)ethylamino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCN(C)C(=O)C/N=C(/NCCc1c[nH]c2ccc(F)cc12)NCC1CCCCO1.I
InChIInChI=1S/C21H30FN5O2.HI/c1-27(2)20(28)14-26-21(25-13-17-5-3-4-10-29-17)23-9-8-15-12-24-19-7-6-16(22)11-18(15)19;/h6-7,11-12,17,24H,3-5,8-10,13-14H2,1-2H3,(H2,23,25,26);1H
InChIKeyAHGIREUGXGEBDH-UHFFFAOYSA-N
MW531.41 g/mol
LogP2.66
Rot. Bonds7

About 2-[[[2-(5-fluoro-1H-indol-3-yl)ethylamino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[[2-(5-fluoro-1H-indol-3-yl)ethylamino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110034374) has the molecular formula C21H31FIN5O2 and a molecular weight of 531.41 g/mol. Its IUPAC name is 2-[[[2-(5-fluoro-1H-indol-3-yl)ethylamino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[[2-(5-fluoro-1H-indol-3-yl)ethylamino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID110034374
Molecular FormulaC21H31FIN5O2
Molecular Weight531.41 g/mol
Exact Mass531.15
IUPAC Name2-[[[2-(5-fluoro-1H-indol-3-yl)ethylamino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCN(C)C(=O)C/N=C(/NCCc1c[nH]c2ccc(F)cc12)NCC1CCCCO1.I
InChIInChI=1S/C21H30FN5O2.HI/c1-27(2)20(28)14-26-21(25-13-17-5-3-4-10-29-17)23-9-8-15-12-24-19-7-6-16(22)11-18(15)19;/h6-7,11-12,17,24H,3-5,8-10,13-14H2,1-2H3,(H2,23,25,26);1H
InChIKeyAHGIREUGXGEBDH-UHFFFAOYSA-N
XLogP2.66
TPSA81.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.41
LogP ≤ 52.66
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[[[2-(4-fluoro-2-methylphenyl)ethylamino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110044970
2-[[[2-(5-fluoro-1H-indol-3-yl)ethylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111547780
2-[[[2-(1H-indol-2-yl)ethylamino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110034920
N,N-dimethyl-2-[[[2-(oxan-2-yl)ethylamino]-(oxan-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 110034808
N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-(propylamino)methylidene]amino]acetamide
CID 111777536
N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-(2-phenylethylamino)methylidene]amino]acetamide
CID 111538345
2-[[(hexylamino)-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111897236
N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-(3-phenylpropylamino)methylidene]amino]acetamide
CID 111903609
3-[[N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide
CID 111972408
N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide;hydroiodide
CID 111651221
N-[2-(5-fluoro-1H-indol-3-yl)ethyl]oxolane-2-carboxamide
CID 110731466
2-[[[2-(6-fluoro-1H-indol-3-yl)ethylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111364225

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-(5-fluoro-1H-indol-3-yl)ethylamino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[[2-(5-fluoro-1H-indol-3-yl)ethylamino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 110034374) is 2-[[[2-(5-fluoro-1H-indol-3-yl)ethylamino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[[2-(5-fluoro-1H-indol-3-yl)ethylamino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[[2-(5-fluoro-1H-indol-3-yl)ethylamino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CN(C)C(=O)C/N=C(/NCCc1c[nH]c2ccc(F)cc12)NCC1CCCCO1.I.
What is the InChIKey of 2-[[[2-(5-fluoro-1H-indol-3-yl)ethylamino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is AHGIREUGXGEBDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30FN5O2.HI/c1-27(2)20(28)14-26-21(25-13-17-5-3-4-10-29-17)23-9-8-15-12-24-19-7-6-16(22)11-18(15)19;/h6-7,11-12,17,24H,3-5,8-10,13-14H2,1-2H3,(H2,23,25,26);1H.
What are the key properties of 2-[[[2-(5-fluoro-1H-indol-3-yl)ethylamino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[[2-(5-fluoro-1H-indol-3-yl)ethylamino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 531.41 g/mol, XLogP of 2.66, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-(5-fluoro-1H-indol-3-yl)ethylamino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110034374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).