6-[5-(aminomethyl)thiophen-2-yl]oxy-N-carbamimidoyl-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide

C17H16F3N5O2S — CID 70216810

IUPAC6-[5-(aminomethyl)thiophen-2-yl]oxy-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(Oc3ccc(CN)s3)cc2[nH]1
InChIInChI=1S/C17H16F3N5O2S/c1-25(16(22)23)15(26)13-6-10-11(17(18,19)20)4-8(5-12(10)24-13)27-14-3-2-9(7-21)28-14/h2-6,24H,7,21H2,1H3,(H3,22,23)
InChIKeyFBJLQCFPHVDAJT-UHFFFAOYSA-N
MW411.41 g/mol
LogP3.46
Rot. Bonds4

About 6-[5-(aminomethyl)thiophen-2-yl]oxy-N-carbamimidoyl-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide

6-[5-(aminomethyl)thiophen-2-yl]oxy-N-carbamimidoyl-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide (PubChem CID 70216810) has the molecular formula C17H16F3N5O2S and a molecular weight of 411.41 g/mol. Its IUPAC name is 6-[5-(aminomethyl)thiophen-2-yl]oxy-N-carbamimidoyl-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide.

Molecular Properties

Compound Name6-[5-(aminomethyl)thiophen-2-yl]oxy-N-carbamimidoyl-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide
PubChem CID70216810
Molecular FormulaC17H16F3N5O2S
Molecular Weight411.41 g/mol
Exact Mass411.10
IUPAC Name6-[5-(aminomethyl)thiophen-2-yl]oxy-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(Oc3ccc(CN)s3)cc2[nH]1
InChIInChI=1S/C17H16F3N5O2S/c1-25(16(22)23)15(26)13-6-10-11(17(18,19)20)4-8(5-12(10)24-13)27-14-3-2-9(7-21)28-14/h2-6,24H,7,21H2,1H3,(H3,22,23)
InChIKeyFBJLQCFPHVDAJT-UHFFFAOYSA-N
XLogP3.46
TPSA121.22 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 53.46
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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Frequently Asked Questions

What is the IUPAC name of 6-[5-(aminomethyl)thiophen-2-yl]oxy-N-carbamimidoyl-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide?
The IUPAC name of 6-[5-(aminomethyl)thiophen-2-yl]oxy-N-carbamimidoyl-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide (CID 70216810) is 6-[5-(aminomethyl)thiophen-2-yl]oxy-N-carbamimidoyl-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide.
What is the SMILES notation for 6-[5-(aminomethyl)thiophen-2-yl]oxy-N-carbamimidoyl-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide?
The canonical SMILES for 6-[5-(aminomethyl)thiophen-2-yl]oxy-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(Oc3ccc(CN)s3)cc2[nH]1.
What is the InChIKey of 6-[5-(aminomethyl)thiophen-2-yl]oxy-N-carbamimidoyl-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide?
The InChIKey is FBJLQCFPHVDAJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N5O2S/c1-25(16(22)23)15(26)13-6-10-11(17(18,19)20)4-8(5-12(10)24-13)27-14-3-2-9(7-21)28-14/h2-6,24H,7,21H2,1H3,(H3,22,23).
What are the key properties of 6-[5-(aminomethyl)thiophen-2-yl]oxy-N-carbamimidoyl-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide?
6-[5-(aminomethyl)thiophen-2-yl]oxy-N-carbamimidoyl-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide has a molecular weight of 411.41 g/mol, XLogP of 3.46, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(aminomethyl)thiophen-2-yl]oxy-N-carbamimidoyl-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide is sourced from PubChem (CID 70216810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).