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

C18H18F3N5O3 — CID 70216513

IUPAC6-[[5-(aminomethyl)furan-2-yl]methoxy]-N-(N'-methylcarbamimidoyl)-4-(trifluoromethyl)-1H-indole-2-carboxamide
SMILESC/N=C(\N)NC(=O)c1cc2c(C(F)(F)F)cc(OCc3ccc(CN)o3)cc2[nH]1
InChIInChI=1S/C18H18F3N5O3/c1-24-17(23)26-16(27)15-6-12-13(18(19,20)21)4-11(5-14(12)25-15)28-8-10-3-2-9(7-22)29-10/h2-6,25H,7-8,22H2,1H3,(H3,23,24,26,27)
InChIKeyDQUHUYIXAXTYAI-UHFFFAOYSA-N
MW409.37 g/mol
LogP2.49
Rot. Bonds5

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

6-[[5-(aminomethyl)furan-2-yl]methoxy]-N-(N'-methylcarbamimidoyl)-4-(trifluoromethyl)-1H-indole-2-carboxamide (PubChem CID 70216513) has the molecular formula C18H18F3N5O3 and a molecular weight of 409.37 g/mol. Its IUPAC name is 6-[[5-(aminomethyl)furan-2-yl]methoxy]-N-(N'-methylcarbamimidoyl)-4-(trifluoromethyl)-1H-indole-2-carboxamide.

Molecular Properties

Compound Name6-[[5-(aminomethyl)furan-2-yl]methoxy]-N-(N'-methylcarbamimidoyl)-4-(trifluoromethyl)-1H-indole-2-carboxamide
PubChem CID70216513
Molecular FormulaC18H18F3N5O3
Molecular Weight409.37 g/mol
Exact Mass409.14
IUPAC Name6-[[5-(aminomethyl)furan-2-yl]methoxy]-N-(N'-methylcarbamimidoyl)-4-(trifluoromethyl)-1H-indole-2-carboxamide
SMILESC/N=C(\N)NC(=O)c1cc2c(C(F)(F)F)cc(OCc3ccc(CN)o3)cc2[nH]1
InChIInChI=1S/C18H18F3N5O3/c1-24-17(23)26-16(27)15-6-12-13(18(19,20)21)4-11(5-14(12)25-15)28-8-10-3-2-9(7-22)29-10/h2-6,25H,7-8,22H2,1H3,(H3,23,24,26,27)
InChIKeyDQUHUYIXAXTYAI-UHFFFAOYSA-N
XLogP2.49
TPSA131.66 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.37
LogP ≤ 52.49
H-Bond Donors ≤ 54
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

N-methyl-N-[(5-methylfuran-2-yl)methyl]-6-(trifluoromethoxy)-1H-indole-2-carboxamide
CID 47051730
N-(furan-2-ylmethyl)-N-methyl-6-(trifluoromethoxy)-1H-indole-2-carboxamide
CID 47051732
6-(3-aminopropoxy)-N-carbamimidoyl-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide;hydrochloride
CID 22071981
6-(3-aminopropoxy)-N-carbamimidoyl-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide
CID 22071982
N-carbamimidoyl-N-methyl-6-(3-pyrrolidin-1-ylpropoxy)-4-(trifluoromethyl)-1H-indole-2-carboxamide
CID 53677712
N-carbamimidoyl-N-methyl-6-[4-(pyrrolidin-1-ylmethyl)phenoxy]-4-(trifluoromethyl)-1H-indole-2-carboxamide
CID 53679002
N-carbamimidoyl-N-methyl-7-(2-pyrrol-1-ylethoxy)-4-(trifluoromethyl)-1H-indole-2-carboxamide
CID 53688614
N-carbamimidoyl-N-methyl-6-[2-(piperidin-1-ylmethyl)phenoxy]-4-(trifluoromethyl)-1H-indole-2-carboxamide
CID 53705230
N-carbamimidoyl-7-[[2-[(dimethylamino)methyl]phenyl]methoxy]-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide
CID 53709672
N-carbamimidoyl-6-[[2-[(dimethylamino)methyl]phenyl]methoxy]-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide
CID 53735622
N-carbamimidoyl-6-[[3-(diethylaminomethyl)phenyl]methoxy]-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide
CID 53738357
N-carbamimidoyl-N-methyl-7-[3-(pyrrolidin-1-ylmethyl)phenoxy]-4-(trifluoromethyl)-1H-indole-2-carboxamide
CID 53749715

Frequently Asked Questions

What is the IUPAC name of 6-[[5-(aminomethyl)furan-2-yl]methoxy]-N-(N'-methylcarbamimidoyl)-4-(trifluoromethyl)-1H-indole-2-carboxamide?
The IUPAC name of 6-[[5-(aminomethyl)furan-2-yl]methoxy]-N-(N'-methylcarbamimidoyl)-4-(trifluoromethyl)-1H-indole-2-carboxamide (CID 70216513) is 6-[[5-(aminomethyl)furan-2-yl]methoxy]-N-(N'-methylcarbamimidoyl)-4-(trifluoromethyl)-1H-indole-2-carboxamide.
What is the SMILES notation for 6-[[5-(aminomethyl)furan-2-yl]methoxy]-N-(N'-methylcarbamimidoyl)-4-(trifluoromethyl)-1H-indole-2-carboxamide?
The canonical SMILES for 6-[[5-(aminomethyl)furan-2-yl]methoxy]-N-(N'-methylcarbamimidoyl)-4-(trifluoromethyl)-1H-indole-2-carboxamide is C/N=C(\N)NC(=O)c1cc2c(C(F)(F)F)cc(OCc3ccc(CN)o3)cc2[nH]1.
What is the InChIKey of 6-[[5-(aminomethyl)furan-2-yl]methoxy]-N-(N'-methylcarbamimidoyl)-4-(trifluoromethyl)-1H-indole-2-carboxamide?
The InChIKey is DQUHUYIXAXTYAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N5O3/c1-24-17(23)26-16(27)15-6-12-13(18(19,20)21)4-11(5-14(12)25-15)28-8-10-3-2-9(7-22)29-10/h2-6,25H,7-8,22H2,1H3,(H3,23,24,26,27).
What are the key properties of 6-[[5-(aminomethyl)furan-2-yl]methoxy]-N-(N'-methylcarbamimidoyl)-4-(trifluoromethyl)-1H-indole-2-carboxamide?
6-[[5-(aminomethyl)furan-2-yl]methoxy]-N-(N'-methylcarbamimidoyl)-4-(trifluoromethyl)-1H-indole-2-carboxamide has a molecular weight of 409.37 g/mol, XLogP of 2.49, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-(aminomethyl)furan-2-yl]methoxy]-N-(N'-methylcarbamimidoyl)-4-(trifluoromethyl)-1H-indole-2-carboxamide is sourced from PubChem (CID 70216513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).