2-[[[2-(6-fluoro-1H-indol-3-yl)ethylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide

C22H33FN6O2 — CID 111364225

IUPAC2-[[[2-(6-fluoro-1H-indol-3-yl)ethylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESCN(C)C(=O)C/N=C(\NCCCN1CCOCC1)NCCc1c[nH]c2cc(F)ccc12
InChIInChI=1S/C22H33FN6O2/c1-28(2)21(30)16-27-22(24-7-3-9-29-10-12-31-13-11-29)25-8-6-17-15-26-20-14-18(23)4-5-19(17)20/h4-5,14-15,26H,3,6-13,16H2,1-2H3,(H2,24,25,27)
InChIKeyUFSYAFFOCFSPBR-UHFFFAOYSA-N
MW432.54 g/mol
LogP1.20
Rot. Bonds9

About 2-[[[2-(6-fluoro-1H-indol-3-yl)ethylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide

2-[[[2-(6-fluoro-1H-indol-3-yl)ethylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide (PubChem CID 111364225) has the molecular formula C22H33FN6O2 and a molecular weight of 432.54 g/mol. Its IUPAC name is 2-[[[2-(6-fluoro-1H-indol-3-yl)ethylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[[2-(6-fluoro-1H-indol-3-yl)ethylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide
PubChem CID111364225
Molecular FormulaC22H33FN6O2
Molecular Weight432.54 g/mol
Exact Mass432.26
IUPAC Name2-[[[2-(6-fluoro-1H-indol-3-yl)ethylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESCN(C)C(=O)C/N=C(\NCCCN1CCOCC1)NCCc1c[nH]c2cc(F)ccc12
InChIInChI=1S/C22H33FN6O2/c1-28(2)21(30)16-27-22(24-7-3-9-29-10-12-31-13-11-29)25-8-6-17-15-26-20-14-18(23)4-5-19(17)20/h4-5,14-15,26H,3,6-13,16H2,1-2H3,(H2,24,25,27)
InChIKeyUFSYAFFOCFSPBR-UHFFFAOYSA-N
XLogP1.20
TPSA84.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

2-[[[2-(5-fluoro-1H-indol-3-yl)ethylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111547780
N,N-dimethyl-2-[[[2-(7-methyl-1H-indol-3-yl)ethylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]acetamide
CID 111786055
2-[[[2-(3-fluorophenyl)ethylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111365117
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine
CID 111972570
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111972569
1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111888512
1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine
CID 111547773
2-[[[2-(1H-indol-2-yl)ethylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110036343
2-[[[1-(2,4-difluorophenyl)ethylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111323785
N,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide
CID 111351068
1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-(2-morpholin-4-ylsulfonylethyl)guanidine
CID 111888445
1-ethyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110972212

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-(6-fluoro-1H-indol-3-yl)ethylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[[2-(6-fluoro-1H-indol-3-yl)ethylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide (CID 111364225) is 2-[[[2-(6-fluoro-1H-indol-3-yl)ethylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[[2-(6-fluoro-1H-indol-3-yl)ethylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[[2-(6-fluoro-1H-indol-3-yl)ethylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide is CN(C)C(=O)C/N=C(\NCCCN1CCOCC1)NCCc1c[nH]c2cc(F)ccc12.
What is the InChIKey of 2-[[[2-(6-fluoro-1H-indol-3-yl)ethylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is UFSYAFFOCFSPBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33FN6O2/c1-28(2)21(30)16-27-22(24-7-3-9-29-10-12-31-13-11-29)25-8-6-17-15-26-20-14-18(23)4-5-19(17)20/h4-5,14-15,26H,3,6-13,16H2,1-2H3,(H2,24,25,27).
What are the key properties of 2-[[[2-(6-fluoro-1H-indol-3-yl)ethylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide?
2-[[[2-(6-fluoro-1H-indol-3-yl)ethylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 432.54 g/mol, XLogP of 1.20, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-(6-fluoro-1H-indol-3-yl)ethylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 111364225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).