6-[[4-(aminomethyl)phenyl]methoxy]-N-carbamimidoyl-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide

C20H20F3N5O2 — CID 54312595

IUPAC6-[[4-(aminomethyl)phenyl]methoxy]-N-carbamimidoyl-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide
SMILES[H]/N=C(\N)N(C)C(=O)c1cc2c(C(F)(F)F)cc(OCc3ccc(CN)cc3)cc2[nH]1
InChIInChI=1S/C20H20F3N5O2/c1-28(19(25)26)18(29)17-8-14-15(20(21,22)23)6-13(7-16(14)27-17)30-10-12-4-2-11(9-24)3-5-12/h2-8,27H,9-10,24H2,1H3,(H3,25,26)
InChIKeySLYKQDMYOHZJOW-UHFFFAOYSA-N
MW419.41 g/mol
LogP3.19
Rot. Bonds5

About 6-[[4-(aminomethyl)phenyl]methoxy]-N-carbamimidoyl-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide

6-[[4-(aminomethyl)phenyl]methoxy]-N-carbamimidoyl-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide (PubChem CID 54312595) has the molecular formula C20H20F3N5O2 and a molecular weight of 419.41 g/mol. Its IUPAC name is 6-[[4-(aminomethyl)phenyl]methoxy]-N-carbamimidoyl-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide.

Molecular Properties

Compound Name6-[[4-(aminomethyl)phenyl]methoxy]-N-carbamimidoyl-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide
PubChem CID54312595
Molecular FormulaC20H20F3N5O2
Molecular Weight419.41 g/mol
Exact Mass419.16
IUPAC Name6-[[4-(aminomethyl)phenyl]methoxy]-N-carbamimidoyl-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide
SMILES[H]/N=C(\N)N(C)C(=O)c1cc2c(C(F)(F)F)cc(OCc3ccc(CN)cc3)cc2[nH]1
InChIInChI=1S/C20H20F3N5O2/c1-28(19(25)26)18(29)17-8-14-15(20(21,22)23)6-13(7-16(14)27-17)30-10-12-4-2-11(9-24)3-5-12/h2-8,27H,9-10,24H2,1H3,(H3,25,26)
InChIKeySLYKQDMYOHZJOW-UHFFFAOYSA-N
XLogP3.19
TPSA121.22 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.41
LogP ≤ 53.19
H-Bond Donors ≤ 54
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-(aminomethyl)phenyl]methoxy]-N-carbamimidoyl-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide?
The IUPAC name of 6-[[4-(aminomethyl)phenyl]methoxy]-N-carbamimidoyl-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide (CID 54312595) is 6-[[4-(aminomethyl)phenyl]methoxy]-N-carbamimidoyl-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide.
What is the SMILES notation for 6-[[4-(aminomethyl)phenyl]methoxy]-N-carbamimidoyl-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide?
The canonical SMILES for 6-[[4-(aminomethyl)phenyl]methoxy]-N-carbamimidoyl-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide is [H]/N=C(\N)N(C)C(=O)c1cc2c(C(F)(F)F)cc(OCc3ccc(CN)cc3)cc2[nH]1.
What is the InChIKey of 6-[[4-(aminomethyl)phenyl]methoxy]-N-carbamimidoyl-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide?
The InChIKey is SLYKQDMYOHZJOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N5O2/c1-28(19(25)26)18(29)17-8-14-15(20(21,22)23)6-13(7-16(14)27-17)30-10-12-4-2-11(9-24)3-5-12/h2-8,27H,9-10,24H2,1H3,(H3,25,26).
What are the key properties of 6-[[4-(aminomethyl)phenyl]methoxy]-N-carbamimidoyl-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide?
6-[[4-(aminomethyl)phenyl]methoxy]-N-carbamimidoyl-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide has a molecular weight of 419.41 g/mol, XLogP of 3.19, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(aminomethyl)phenyl]methoxy]-N-carbamimidoyl-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide is sourced from PubChem (CID 54312595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).