7-(5-aminothiophen-2-yl)oxy-N-carbamimidoyl-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide

C16H14F3N5O2S — CID 54483888

IUPAC7-(5-aminothiophen-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)ccc(Oc3ccc(N)s3)c2[nH]1
InChIInChI=1S/C16H14F3N5O2S/c1-24(15(21)22)14(25)9-6-7-8(16(17,18)19)2-3-10(13(7)23-9)26-12-5-4-11(20)27-12/h2-6,23H,20H2,1H3,(H3,21,22)
InChIKeyXQXXMTINIWMADY-UHFFFAOYSA-N
MW397.38 g/mol
LogP3.59
Rot. Bonds3

About 7-(5-aminothiophen-2-yl)oxy-N-carbamimidoyl-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide

7-(5-aminothiophen-2-yl)oxy-N-carbamimidoyl-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide (PubChem CID 54483888) has the molecular formula C16H14F3N5O2S and a molecular weight of 397.38 g/mol. Its IUPAC name is 7-(5-aminothiophen-2-yl)oxy-N-carbamimidoyl-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide.

Molecular Properties

Compound Name7-(5-aminothiophen-2-yl)oxy-N-carbamimidoyl-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide
PubChem CID54483888
Molecular FormulaC16H14F3N5O2S
Molecular Weight397.38 g/mol
Exact Mass397.08
IUPAC Name7-(5-aminothiophen-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)ccc(Oc3ccc(N)s3)c2[nH]1
InChIInChI=1S/C16H14F3N5O2S/c1-24(15(21)22)14(25)9-6-7-8(16(17,18)19)2-3-10(13(7)23-9)26-12-5-4-11(20)27-12/h2-6,23H,20H2,1H3,(H3,21,22)
InChIKeyXQXXMTINIWMADY-UHFFFAOYSA-N
XLogP3.59
TPSA121.22 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.38
LogP ≤ 53.59
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 7-(5-aminothiophen-2-yl)oxy-N-carbamimidoyl-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide?
The IUPAC name of 7-(5-aminothiophen-2-yl)oxy-N-carbamimidoyl-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide (CID 54483888) is 7-(5-aminothiophen-2-yl)oxy-N-carbamimidoyl-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide.
What is the SMILES notation for 7-(5-aminothiophen-2-yl)oxy-N-carbamimidoyl-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide?
The canonical SMILES for 7-(5-aminothiophen-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)ccc(Oc3ccc(N)s3)c2[nH]1.
What is the InChIKey of 7-(5-aminothiophen-2-yl)oxy-N-carbamimidoyl-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide?
The InChIKey is XQXXMTINIWMADY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N5O2S/c1-24(15(21)22)14(25)9-6-7-8(16(17,18)19)2-3-10(13(7)23-9)26-12-5-4-11(20)27-12/h2-6,23H,20H2,1H3,(H3,21,22).
What are the key properties of 7-(5-aminothiophen-2-yl)oxy-N-carbamimidoyl-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide?
7-(5-aminothiophen-2-yl)oxy-N-carbamimidoyl-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide has a molecular weight of 397.38 g/mol, XLogP of 3.59, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-aminothiophen-2-yl)oxy-N-carbamimidoyl-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide is sourced from PubChem (CID 54483888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).