6-[2-(aminomethyl)phenoxy]-N-(N'-methylcarbamimidoyl)-4-(trifluoromethyl)-1H-indole-2-carboxamide

C19H18F3N5O2 — CID 70218110

IUPAC6-[2-(aminomethyl)phenoxy]-N-(N'-methylcarbamimidoyl)-4-(trifluoromethyl)-1H-indole-2-carboxamide
SMILESC/N=C(\N)NC(=O)c1cc2c(C(F)(F)F)cc(Oc3ccccc3CN)cc2[nH]1
InChIInChI=1S/C19H18F3N5O2/c1-25-18(24)27-17(28)15-8-12-13(19(20,21)22)6-11(7-14(12)26-15)29-16-5-3-2-4-10(16)9-23/h2-8,26H,9,23H2,1H3,(H3,24,25,27,28)
InChIKeyJQWFFGRAQDOYAF-UHFFFAOYSA-N
MW405.38 g/mol
LogP3.11
Rot. Bonds4

About 6-[2-(aminomethyl)phenoxy]-N-(N'-methylcarbamimidoyl)-4-(trifluoromethyl)-1H-indole-2-carboxamide

6-[2-(aminomethyl)phenoxy]-N-(N'-methylcarbamimidoyl)-4-(trifluoromethyl)-1H-indole-2-carboxamide (PubChem CID 70218110) has the molecular formula C19H18F3N5O2 and a molecular weight of 405.38 g/mol. Its IUPAC name is 6-[2-(aminomethyl)phenoxy]-N-(N'-methylcarbamimidoyl)-4-(trifluoromethyl)-1H-indole-2-carboxamide.

Molecular Properties

Compound Name6-[2-(aminomethyl)phenoxy]-N-(N'-methylcarbamimidoyl)-4-(trifluoromethyl)-1H-indole-2-carboxamide
PubChem CID70218110
Molecular FormulaC19H18F3N5O2
Molecular Weight405.38 g/mol
Exact Mass405.14
IUPAC Name6-[2-(aminomethyl)phenoxy]-N-(N'-methylcarbamimidoyl)-4-(trifluoromethyl)-1H-indole-2-carboxamide
SMILESC/N=C(\N)NC(=O)c1cc2c(C(F)(F)F)cc(Oc3ccccc3CN)cc2[nH]1
InChIInChI=1S/C19H18F3N5O2/c1-25-18(24)27-17(28)15-8-12-13(19(20,21)22)6-11(7-14(12)26-15)29-16-5-3-2-4-10(16)9-23/h2-8,26H,9,23H2,1H3,(H3,24,25,27,28)
InChIKeyJQWFFGRAQDOYAF-UHFFFAOYSA-N
XLogP3.11
TPSA118.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.38
LogP ≤ 53.11
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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Related Compounds

6-[5-(aminomethyl)furan-2-yl]oxy-N-(N'-methylcarbamimidoyl)-4-(trifluoromethyl)-1H-indole-2-carboxamide;7-[5-(aminomethyl)furan-2-yl]oxy-N-(N'-methylcarbamimidoyl)-4-(trifluoromethyl)-1H-indole-2-carboxamide
CID 159456997
6-[(2-amino-4-pyridinyl)oxy]-N-(N'-methylcarbamimidoyl)-4-(trifluoromethyl)-1H-indole-2-carboxamide
CID 70216378
6-[4-(diethylaminomethyl)phenoxy]-N-(N'-methylcarbamimidoyl)-4-(trifluoromethyl)-1H-indole-2-carboxamide
CID 70215840
6-[5-(diethylaminomethyl)furan-2-yl]oxy-N-(N'-methylcarbamimidoyl)-4-(trifluoromethyl)-1H-indole-2-carboxamide
CID 70215620
4-(aminomethyl)-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide
CID 67645266
N-(N'-methylcarbamimidoyl)-7-[2-(pyrrolidin-1-ylmethyl)phenoxy]-4-(trifluoromethyl)-1H-indole-2-carboxamide
CID 70215032
N-(N'-methylcarbamimidoyl)-7-pyridin-3-yloxy-4-(trifluoromethyl)-1H-indole-2-carboxamide
CID 70218015
6-[4-(aminomethyl)phenoxy]-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide
CID 70215578
7-[4-[(dimethylamino)methyl]phenoxy]-N-(N'-methylcarbamimidoyl)-4-(trifluoromethyl)-1H-indole-2-carboxamide
CID 70215115
7-[4-(aminomethyl)phenoxy]-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide
CID 70213833
6-(4-aminophenoxy)-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide
CID 70217817
4-chloro-6-[[2-[(dimethylamino)methyl]phenyl]methoxy]-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide
CID 70213801

Frequently Asked Questions

What is the IUPAC name of 6-[2-(aminomethyl)phenoxy]-N-(N'-methylcarbamimidoyl)-4-(trifluoromethyl)-1H-indole-2-carboxamide?
The IUPAC name of 6-[2-(aminomethyl)phenoxy]-N-(N'-methylcarbamimidoyl)-4-(trifluoromethyl)-1H-indole-2-carboxamide (CID 70218110) is 6-[2-(aminomethyl)phenoxy]-N-(N'-methylcarbamimidoyl)-4-(trifluoromethyl)-1H-indole-2-carboxamide.
What is the SMILES notation for 6-[2-(aminomethyl)phenoxy]-N-(N'-methylcarbamimidoyl)-4-(trifluoromethyl)-1H-indole-2-carboxamide?
The canonical SMILES for 6-[2-(aminomethyl)phenoxy]-N-(N'-methylcarbamimidoyl)-4-(trifluoromethyl)-1H-indole-2-carboxamide is C/N=C(\N)NC(=O)c1cc2c(C(F)(F)F)cc(Oc3ccccc3CN)cc2[nH]1.
What is the InChIKey of 6-[2-(aminomethyl)phenoxy]-N-(N'-methylcarbamimidoyl)-4-(trifluoromethyl)-1H-indole-2-carboxamide?
The InChIKey is JQWFFGRAQDOYAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N5O2/c1-25-18(24)27-17(28)15-8-12-13(19(20,21)22)6-11(7-14(12)26-15)29-16-5-3-2-4-10(16)9-23/h2-8,26H,9,23H2,1H3,(H3,24,25,27,28).
What are the key properties of 6-[2-(aminomethyl)phenoxy]-N-(N'-methylcarbamimidoyl)-4-(trifluoromethyl)-1H-indole-2-carboxamide?
6-[2-(aminomethyl)phenoxy]-N-(N'-methylcarbamimidoyl)-4-(trifluoromethyl)-1H-indole-2-carboxamide has a molecular weight of 405.38 g/mol, XLogP of 3.11, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(aminomethyl)phenoxy]-N-(N'-methylcarbamimidoyl)-4-(trifluoromethyl)-1H-indole-2-carboxamide is sourced from PubChem (CID 70218110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).