6-[4-(diethylaminomethyl)phenoxy]-N-(N'-methylcarbamimidoyl)-4-(trifluoromethyl)-1H-indole-2-carboxamide

C23H26F3N5O2 — CID 70215840

IUPAC6-[4-(diethylaminomethyl)phenoxy]-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)cc1
InChIInChI=1S/C23H26F3N5O2/c1-4-31(5-2)13-14-6-8-15(9-7-14)33-16-10-18(23(24,25)26)17-12-20(29-19(17)11-16)21(32)30-22(27)28-3/h6-12,29H,4-5,13H2,1-3H3,(H3,27,28,30,32)
InChIKeyHURGKJXKENZZNN-UHFFFAOYSA-N
MW461.49 g/mol
LogP4.50
Rot. Bonds7

About 6-[4-(diethylaminomethyl)phenoxy]-N-(N'-methylcarbamimidoyl)-4-(trifluoromethyl)-1H-indole-2-carboxamide

6-[4-(diethylaminomethyl)phenoxy]-N-(N'-methylcarbamimidoyl)-4-(trifluoromethyl)-1H-indole-2-carboxamide (PubChem CID 70215840) has the molecular formula C23H26F3N5O2 and a molecular weight of 461.49 g/mol. Its IUPAC name is 6-[4-(diethylaminomethyl)phenoxy]-N-(N'-methylcarbamimidoyl)-4-(trifluoromethyl)-1H-indole-2-carboxamide.

Molecular Properties

Compound Name6-[4-(diethylaminomethyl)phenoxy]-N-(N'-methylcarbamimidoyl)-4-(trifluoromethyl)-1H-indole-2-carboxamide
PubChem CID70215840
Molecular FormulaC23H26F3N5O2
Molecular Weight461.49 g/mol
Exact Mass461.20
IUPAC Name6-[4-(diethylaminomethyl)phenoxy]-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)cc1
InChIInChI=1S/C23H26F3N5O2/c1-4-31(5-2)13-14-6-8-15(9-7-14)33-16-10-18(23(24,25)26)17-12-20(29-19(17)11-16)21(32)30-22(27)28-3/h6-12,29H,4-5,13H2,1-3H3,(H3,27,28,30,32)
InChIKeyHURGKJXKENZZNN-UHFFFAOYSA-N
XLogP4.50
TPSA95.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.49
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[4-(diethylaminomethyl)phenoxy]-N-(N'-methylcarbamimidoyl)-4-(trifluoromethyl)-1H-indole-2-carboxamide?
The IUPAC name of 6-[4-(diethylaminomethyl)phenoxy]-N-(N'-methylcarbamimidoyl)-4-(trifluoromethyl)-1H-indole-2-carboxamide (CID 70215840) is 6-[4-(diethylaminomethyl)phenoxy]-N-(N'-methylcarbamimidoyl)-4-(trifluoromethyl)-1H-indole-2-carboxamide.
What is the SMILES notation for 6-[4-(diethylaminomethyl)phenoxy]-N-(N'-methylcarbamimidoyl)-4-(trifluoromethyl)-1H-indole-2-carboxamide?
The canonical SMILES for 6-[4-(diethylaminomethyl)phenoxy]-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)cc1.
What is the InChIKey of 6-[4-(diethylaminomethyl)phenoxy]-N-(N'-methylcarbamimidoyl)-4-(trifluoromethyl)-1H-indole-2-carboxamide?
The InChIKey is HURGKJXKENZZNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N5O2/c1-4-31(5-2)13-14-6-8-15(9-7-14)33-16-10-18(23(24,25)26)17-12-20(29-19(17)11-16)21(32)30-22(27)28-3/h6-12,29H,4-5,13H2,1-3H3,(H3,27,28,30,32).
What are the key properties of 6-[4-(diethylaminomethyl)phenoxy]-N-(N'-methylcarbamimidoyl)-4-(trifluoromethyl)-1H-indole-2-carboxamide?
6-[4-(diethylaminomethyl)phenoxy]-N-(N'-methylcarbamimidoyl)-4-(trifluoromethyl)-1H-indole-2-carboxamide has a molecular weight of 461.49 g/mol, XLogP of 4.50, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(diethylaminomethyl)phenoxy]-N-(N'-methylcarbamimidoyl)-4-(trifluoromethyl)-1H-indole-2-carboxamide is sourced from PubChem (CID 70215840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).