6-[5-(diethylaminomethyl)furan-2-yl]oxy-N-(N'-methylcarbamimidoyl)-4-(trifluoromethyl)-1H-indole-2-carboxamide

C21H24F3N5O3 — CID 70215620

IUPAC6-[5-(diethylaminomethyl)furan-2-yl]oxy-N-(N'-methylcarbamimidoyl)-4-(trifluoromethyl)-1H-indole-2-carboxamide
SMILESCCN(CC)Cc1ccc(Oc2cc(C(F)(F)F)c3cc(C(=O)N/C(N)=N/C)[nH]c3c2)o1
InChIInChI=1S/C21H24F3N5O3/c1-4-29(5-2)11-12-6-7-18(31-12)32-13-8-15(21(22,23)24)14-10-17(27-16(14)9-13)19(30)28-20(25)26-3/h6-10,27H,4-5,11H2,1-3H3,(H3,25,26,28,30)
InChIKeyTYTZRZGGMWEYEU-UHFFFAOYSA-N
MW451.45 g/mol
LogP4.09
Rot. Bonds7

About 6-[5-(diethylaminomethyl)furan-2-yl]oxy-N-(N'-methylcarbamimidoyl)-4-(trifluoromethyl)-1H-indole-2-carboxamide

6-[5-(diethylaminomethyl)furan-2-yl]oxy-N-(N'-methylcarbamimidoyl)-4-(trifluoromethyl)-1H-indole-2-carboxamide (PubChem CID 70215620) has the molecular formula C21H24F3N5O3 and a molecular weight of 451.45 g/mol. Its IUPAC name is 6-[5-(diethylaminomethyl)furan-2-yl]oxy-N-(N'-methylcarbamimidoyl)-4-(trifluoromethyl)-1H-indole-2-carboxamide.

Molecular Properties

Compound Name6-[5-(diethylaminomethyl)furan-2-yl]oxy-N-(N'-methylcarbamimidoyl)-4-(trifluoromethyl)-1H-indole-2-carboxamide
PubChem CID70215620
Molecular FormulaC21H24F3N5O3
Molecular Weight451.45 g/mol
Exact Mass451.18
IUPAC Name6-[5-(diethylaminomethyl)furan-2-yl]oxy-N-(N'-methylcarbamimidoyl)-4-(trifluoromethyl)-1H-indole-2-carboxamide
SMILESCCN(CC)Cc1ccc(Oc2cc(C(F)(F)F)c3cc(C(=O)N/C(N)=N/C)[nH]c3c2)o1
InChIInChI=1S/C21H24F3N5O3/c1-4-29(5-2)11-12-6-7-18(31-12)32-13-8-15(21(22,23)24)14-10-17(27-16(14)9-13)19(30)28-20(25)26-3/h6-10,27H,4-5,11H2,1-3H3,(H3,25,26,28,30)
InChIKeyTYTZRZGGMWEYEU-UHFFFAOYSA-N
XLogP4.09
TPSA108.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.45
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

6-[4-(diethylaminomethyl)phenoxy]-N-(N'-methylcarbamimidoyl)-4-(trifluoromethyl)-1H-indole-2-carboxamide
CID 70215840
6-[5-(aminomethyl)furan-2-yl]oxy-N-(N'-methylcarbamimidoyl)-4-(trifluoromethyl)-1H-indole-2-carboxamide;7-[5-(aminomethyl)furan-2-yl]oxy-N-(N'-methylcarbamimidoyl)-4-(trifluoromethyl)-1H-indole-2-carboxamide
CID 159456997
6-[2-(aminomethyl)phenoxy]-N-(N'-methylcarbamimidoyl)-4-(trifluoromethyl)-1H-indole-2-carboxamide
CID 70218110
6-[(2-amino-4-pyridinyl)oxy]-N-(N'-methylcarbamimidoyl)-4-(trifluoromethyl)-1H-indole-2-carboxamide
CID 70216378
6-[[2-(diethylaminomethyl)-4-pyridinyl]oxy]-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide
CID 70216653
7-[4-[(dimethylamino)methyl]phenoxy]-N-(N'-methylcarbamimidoyl)-4-(trifluoromethyl)-1H-indole-2-carboxamide
CID 70215115
6-(4-aminophenoxy)-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide
CID 70217817
6-[4-(aminomethyl)phenoxy]-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide
CID 70215578
N-(N'-methylcarbamimidoyl)-7-pyridin-3-yloxy-4-(trifluoromethyl)-1H-indole-2-carboxamide
CID 70218015
6-[(2-amino-4-pyridinyl)oxy]-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide
CID 70215071
4-chloro-6-[[2-[(dimethylamino)methyl]phenyl]methoxy]-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide
CID 70213801
N-[N'-[3-(dimethylamino)propyl]carbamimidoyl]-4-(trifluoromethyl)-1H-indole-2-carboxamide;hydrochloride
CID 142650473

Frequently Asked Questions

What is the IUPAC name of 6-[5-(diethylaminomethyl)furan-2-yl]oxy-N-(N'-methylcarbamimidoyl)-4-(trifluoromethyl)-1H-indole-2-carboxamide?
The IUPAC name of 6-[5-(diethylaminomethyl)furan-2-yl]oxy-N-(N'-methylcarbamimidoyl)-4-(trifluoromethyl)-1H-indole-2-carboxamide (CID 70215620) is 6-[5-(diethylaminomethyl)furan-2-yl]oxy-N-(N'-methylcarbamimidoyl)-4-(trifluoromethyl)-1H-indole-2-carboxamide.
What is the SMILES notation for 6-[5-(diethylaminomethyl)furan-2-yl]oxy-N-(N'-methylcarbamimidoyl)-4-(trifluoromethyl)-1H-indole-2-carboxamide?
The canonical SMILES for 6-[5-(diethylaminomethyl)furan-2-yl]oxy-N-(N'-methylcarbamimidoyl)-4-(trifluoromethyl)-1H-indole-2-carboxamide is CCN(CC)Cc1ccc(Oc2cc(C(F)(F)F)c3cc(C(=O)N/C(N)=N/C)[nH]c3c2)o1.
What is the InChIKey of 6-[5-(diethylaminomethyl)furan-2-yl]oxy-N-(N'-methylcarbamimidoyl)-4-(trifluoromethyl)-1H-indole-2-carboxamide?
The InChIKey is TYTZRZGGMWEYEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N5O3/c1-4-29(5-2)11-12-6-7-18(31-12)32-13-8-15(21(22,23)24)14-10-17(27-16(14)9-13)19(30)28-20(25)26-3/h6-10,27H,4-5,11H2,1-3H3,(H3,25,26,28,30).
What are the key properties of 6-[5-(diethylaminomethyl)furan-2-yl]oxy-N-(N'-methylcarbamimidoyl)-4-(trifluoromethyl)-1H-indole-2-carboxamide?
6-[5-(diethylaminomethyl)furan-2-yl]oxy-N-(N'-methylcarbamimidoyl)-4-(trifluoromethyl)-1H-indole-2-carboxamide has a molecular weight of 451.45 g/mol, XLogP of 4.09, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(diethylaminomethyl)furan-2-yl]oxy-N-(N'-methylcarbamimidoyl)-4-(trifluoromethyl)-1H-indole-2-carboxamide is sourced from PubChem (CID 70215620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).