N-carbamimidoyl-7-(furan-2-ylmethoxy)-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide;hydrochloride

C17H16ClF3N4O3 — CID 70216282

IUPACN-carbamimidoyl-7-(furan-2-ylmethoxy)-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide;hydrochloride
SMILESCl.[H]/N=C(\N)N(C)C(=O)c1cc2c(C(F)(F)F)ccc(OCc3ccco3)c2[nH]1
InChIInChI=1S/C17H15F3N4O3.ClH/c1-24(16(21)22)15(25)12-7-10-11(17(18,19)20)4-5-13(14(10)23-12)27-8-9-3-2-6-26-9;/h2-7,23H,8H2,1H3,(H3,21,22);1H
InChIKeyCWMUITPCWUTQHD-UHFFFAOYSA-N
MW416.79 g/mol
LogP3.75
Rot. Bonds4

About N-carbamimidoyl-7-(furan-2-ylmethoxy)-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide;hydrochloride

N-carbamimidoyl-7-(furan-2-ylmethoxy)-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide;hydrochloride (PubChem CID 70216282) has the molecular formula C17H16ClF3N4O3 and a molecular weight of 416.79 g/mol. Its IUPAC name is N-carbamimidoyl-7-(furan-2-ylmethoxy)-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-carbamimidoyl-7-(furan-2-ylmethoxy)-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide;hydrochloride
PubChem CID70216282
Molecular FormulaC17H16ClF3N4O3
Molecular Weight416.79 g/mol
Exact Mass416.09
IUPAC NameN-carbamimidoyl-7-(furan-2-ylmethoxy)-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide;hydrochloride
SMILESCl.[H]/N=C(\N)N(C)C(=O)c1cc2c(C(F)(F)F)ccc(OCc3ccco3)c2[nH]1
InChIInChI=1S/C17H15F3N4O3.ClH/c1-24(16(21)22)15(25)12-7-10-11(17(18,19)20)4-5-13(14(10)23-12)27-8-9-3-2-6-26-9;/h2-7,23H,8H2,1H3,(H3,21,22);1H
InChIKeyCWMUITPCWUTQHD-UHFFFAOYSA-N
XLogP3.75
TPSA108.34 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.79
LogP ≤ 53.75
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 N-carbamimidoyl-7-(furan-2-ylmethoxy)-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide;hydrochloride?
The IUPAC name of N-carbamimidoyl-7-(furan-2-ylmethoxy)-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide;hydrochloride (CID 70216282) is N-carbamimidoyl-7-(furan-2-ylmethoxy)-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide;hydrochloride.
What is the SMILES notation for N-carbamimidoyl-7-(furan-2-ylmethoxy)-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide;hydrochloride?
The canonical SMILES for N-carbamimidoyl-7-(furan-2-ylmethoxy)-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide;hydrochloride is Cl.[H]/N=C(\N)N(C)C(=O)c1cc2c(C(F)(F)F)ccc(OCc3ccco3)c2[nH]1.
What is the InChIKey of N-carbamimidoyl-7-(furan-2-ylmethoxy)-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide;hydrochloride?
The InChIKey is CWMUITPCWUTQHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4O3.ClH/c1-24(16(21)22)15(25)12-7-10-11(17(18,19)20)4-5-13(14(10)23-12)27-8-9-3-2-6-26-9;/h2-7,23H,8H2,1H3,(H3,21,22);1H.
What are the key properties of N-carbamimidoyl-7-(furan-2-ylmethoxy)-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide;hydrochloride?
N-carbamimidoyl-7-(furan-2-ylmethoxy)-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide;hydrochloride has a molecular weight of 416.79 g/mol, XLogP of 3.75, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-carbamimidoyl-7-(furan-2-ylmethoxy)-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide;hydrochloride is sourced from PubChem (CID 70216282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).