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

C34H32F6N10O6 — CID 159456997

IUPAC6-[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
SMILESC/N=C(\N)NC(=O)c1cc2c(C(F)(F)F)cc(Oc3ccc(CN)o3)cc2[nH]1.C/N=C(\N)NC(=O)c1cc2c(C(F)(F)F)ccc(Oc3ccc(CN)o3)c2[nH]1
InChIInChI=1S/2C17H16F3N5O3/c1-23-16(22)25-15(26)11-6-9-10(17(18,19)20)3-4-12(14(9)24-11)28-13-5-2-8(7-21)27-13;1-23-16(22)25-15(26)13-6-10-11(17(18,19)20)4-9(5-12(10)24-13)28-14-3-2-8(7-21)27-14/h2*2-6,24H,7,21H2,1H3,(H3,22,23,25,26)
InChIKeyLUCHNCTWNMZOAM-UHFFFAOYSA-N
MW790.68 g/mol
LogP5.41
Rot. Bonds8

About 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

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 (PubChem CID 159456997) has the molecular formula C34H32F6N10O6 and a molecular weight of 790.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[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
PubChem CID159456997
Molecular FormulaC34H32F6N10O6
Molecular Weight790.68 g/mol
Exact Mass790.24
IUPAC Name6-[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
SMILESC/N=C(\N)NC(=O)c1cc2c(C(F)(F)F)cc(Oc3ccc(CN)o3)cc2[nH]1.C/N=C(\N)NC(=O)c1cc2c(C(F)(F)F)ccc(Oc3ccc(CN)o3)c2[nH]1
InChIInChI=1S/2C17H16F3N5O3/c1-23-16(22)25-15(26)11-6-9-10(17(18,19)20)3-4-12(14(9)24-11)28-13-5-2-8(7-21)27-13;1-23-16(22)25-15(26)13-6-10-11(17(18,19)20)4-9(5-12(10)24-13)28-14-3-2-8(7-21)27-14/h2*2-6,24H,7,21H2,1H3,(H3,22,23,25,26)
InChIKeyLUCHNCTWNMZOAM-UHFFFAOYSA-N
XLogP5.41
TPSA263.32 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500790.68
LogP ≤ 55.41
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/N=C(\N)NC(=O)c1cc2c(C(F)(F)F)cc(Oc3ccc(CN)o3)cc2[nH]1.C/N=C(\N)NC(=O)c1cc2c(C(F)(F)F)ccc(Oc3ccc(CN)o3)c2[nH]1.
What is the InChIKey of 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?
The InChIKey is LUCHNCTWNMZOAM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H16F3N5O3/c1-23-16(22)25-15(26)11-6-9-10(17(18,19)20)3-4-12(14(9)24-11)28-13-5-2-8(7-21)27-13;1-23-16(22)25-15(26)13-6-10-11(17(18,19)20)4-9(5-12(10)24-13)28-14-3-2-8(7-21)27-14/h2*2-6,24H,7,21H2,1H3,(H3,22,23,25,26).
What are the key properties of 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?
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 has a molecular weight of 790.68 g/mol, XLogP of 5.41, 8 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159456997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).