6-[[5-[(dimethylamino)methyl]furan-2-yl]methoxy]-N-(N'-methylcarbamimidoyl)-4-(trifluoromethyl)-1H-indole-2-carboxamide

C20H22F3N5O3 — CID 70218209

IUPAC6-[[5-[(dimethylamino)methyl]furan-2-yl]methoxy]-N-(N'-methylcarbamimidoyl)-4-(trifluoromethyl)-1H-indole-2-carboxamide
SMILESC/N=C(\N)NC(=O)c1cc2c(C(F)(F)F)cc(OCc3ccc(CN(C)C)o3)cc2[nH]1
InChIInChI=1S/C20H22F3N5O3/c1-25-19(24)27-18(29)17-8-14-15(20(21,22)23)6-13(7-16(14)26-17)30-10-12-5-4-11(31-12)9-28(2)3/h4-8,26H,9-10H2,1-3H3,(H3,24,25,27,29)
InChIKeyKUJIYXHZBAOMFV-UHFFFAOYSA-N
MW437.42 g/mol
LogP3.09
Rot. Bonds6

About 6-[[5-[(dimethylamino)methyl]furan-2-yl]methoxy]-N-(N'-methylcarbamimidoyl)-4-(trifluoromethyl)-1H-indole-2-carboxamide

6-[[5-[(dimethylamino)methyl]furan-2-yl]methoxy]-N-(N'-methylcarbamimidoyl)-4-(trifluoromethyl)-1H-indole-2-carboxamide (PubChem CID 70218209) has the molecular formula C20H22F3N5O3 and a molecular weight of 437.42 g/mol. Its IUPAC name is 6-[[5-[(dimethylamino)methyl]furan-2-yl]methoxy]-N-(N'-methylcarbamimidoyl)-4-(trifluoromethyl)-1H-indole-2-carboxamide.

Molecular Properties

Compound Name6-[[5-[(dimethylamino)methyl]furan-2-yl]methoxy]-N-(N'-methylcarbamimidoyl)-4-(trifluoromethyl)-1H-indole-2-carboxamide
PubChem CID70218209
Molecular FormulaC20H22F3N5O3
Molecular Weight437.42 g/mol
Exact Mass437.17
IUPAC Name6-[[5-[(dimethylamino)methyl]furan-2-yl]methoxy]-N-(N'-methylcarbamimidoyl)-4-(trifluoromethyl)-1H-indole-2-carboxamide
SMILESC/N=C(\N)NC(=O)c1cc2c(C(F)(F)F)cc(OCc3ccc(CN(C)C)o3)cc2[nH]1
InChIInChI=1S/C20H22F3N5O3/c1-25-19(24)27-18(29)17-8-14-15(20(21,22)23)6-13(7-16(14)26-17)30-10-12-5-4-11(31-12)9-28(2)3/h4-8,26H,9-10H2,1-3H3,(H3,24,25,27,29)
InChIKeyKUJIYXHZBAOMFV-UHFFFAOYSA-N
XLogP3.09
TPSA108.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.42
LogP ≤ 53.09
H-Bond Donors ≤ 53
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-[(dimethylamino)methyl]furan-2-yl]methoxy]-N-(N'-methylcarbamimidoyl)-4-(trifluoromethyl)-1H-indole-2-carboxamide?
The IUPAC name of 6-[[5-[(dimethylamino)methyl]furan-2-yl]methoxy]-N-(N'-methylcarbamimidoyl)-4-(trifluoromethyl)-1H-indole-2-carboxamide (CID 70218209) is 6-[[5-[(dimethylamino)methyl]furan-2-yl]methoxy]-N-(N'-methylcarbamimidoyl)-4-(trifluoromethyl)-1H-indole-2-carboxamide.
What is the SMILES notation for 6-[[5-[(dimethylamino)methyl]furan-2-yl]methoxy]-N-(N'-methylcarbamimidoyl)-4-(trifluoromethyl)-1H-indole-2-carboxamide?
The canonical SMILES for 6-[[5-[(dimethylamino)methyl]furan-2-yl]methoxy]-N-(N'-methylcarbamimidoyl)-4-(trifluoromethyl)-1H-indole-2-carboxamide is C/N=C(\N)NC(=O)c1cc2c(C(F)(F)F)cc(OCc3ccc(CN(C)C)o3)cc2[nH]1.
What is the InChIKey of 6-[[5-[(dimethylamino)methyl]furan-2-yl]methoxy]-N-(N'-methylcarbamimidoyl)-4-(trifluoromethyl)-1H-indole-2-carboxamide?
The InChIKey is KUJIYXHZBAOMFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N5O3/c1-25-19(24)27-18(29)17-8-14-15(20(21,22)23)6-13(7-16(14)26-17)30-10-12-5-4-11(31-12)9-28(2)3/h4-8,26H,9-10H2,1-3H3,(H3,24,25,27,29).
What are the key properties of 6-[[5-[(dimethylamino)methyl]furan-2-yl]methoxy]-N-(N'-methylcarbamimidoyl)-4-(trifluoromethyl)-1H-indole-2-carboxamide?
6-[[5-[(dimethylamino)methyl]furan-2-yl]methoxy]-N-(N'-methylcarbamimidoyl)-4-(trifluoromethyl)-1H-indole-2-carboxamide has a molecular weight of 437.42 g/mol, XLogP of 3.09, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-[(dimethylamino)methyl]furan-2-yl]methoxy]-N-(N'-methylcarbamimidoyl)-4-(trifluoromethyl)-1H-indole-2-carboxamide is sourced from PubChem (CID 70218209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).