2-amino-3-(methyliminomethyl)-1-[4-(trifluoromethyl)phenyl]indole-5-carboxylic acid

C18H14F3N3O2 — CID 157037930

IUPAC2-amino-3-(methyliminomethyl)-1-[4-(trifluoromethyl)phenyl]indole-5-carboxylic acid
SMILESC/N=C/c1c(N)n(-c2ccc(C(F)(F)F)cc2)c2ccc(C(=O)O)cc12
InChIInChI=1S/C18H14F3N3O2/c1-23-9-14-13-8-10(17(25)26)2-7-15(13)24(16(14)22)12-5-3-11(4-6-12)18(19,20)21/h2-9H,22H2,1H3,(H,25,26)/b23-9+
InChIKeyFIUXMSZLXGGFNI-NUGSKGIGSA-N
MW361.32 g/mol
LogP3.98
Rot. Bonds3

About 2-amino-3-(methyliminomethyl)-1-[4-(trifluoromethyl)phenyl]indole-5-carboxylic acid

2-amino-3-(methyliminomethyl)-1-[4-(trifluoromethyl)phenyl]indole-5-carboxylic acid (PubChem CID 157037930) has the molecular formula C18H14F3N3O2 and a molecular weight of 361.32 g/mol. Its IUPAC name is 2-amino-3-(methyliminomethyl)-1-[4-(trifluoromethyl)phenyl]indole-5-carboxylic acid.

Molecular Properties

Compound Name2-amino-3-(methyliminomethyl)-1-[4-(trifluoromethyl)phenyl]indole-5-carboxylic acid
PubChem CID157037930
Molecular FormulaC18H14F3N3O2
Molecular Weight361.32 g/mol
Exact Mass361.10
IUPAC Name2-amino-3-(methyliminomethyl)-1-[4-(trifluoromethyl)phenyl]indole-5-carboxylic acid
SMILESC/N=C/c1c(N)n(-c2ccc(C(F)(F)F)cc2)c2ccc(C(=O)O)cc12
InChIInChI=1S/C18H14F3N3O2/c1-23-9-14-13-8-10(17(25)26)2-7-15(13)24(16(14)22)12-5-3-11(4-6-12)18(19,20)21/h2-9H,22H2,1H3,(H,25,26)/b23-9+
InChIKeyFIUXMSZLXGGFNI-NUGSKGIGSA-N
XLogP3.98
TPSA80.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.32
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(methyliminomethyl)-1-[4-(trifluoromethyl)phenyl]indole-5-carboxylic acid?
The IUPAC name of 2-amino-3-(methyliminomethyl)-1-[4-(trifluoromethyl)phenyl]indole-5-carboxylic acid (CID 157037930) is 2-amino-3-(methyliminomethyl)-1-[4-(trifluoromethyl)phenyl]indole-5-carboxylic acid.
What is the SMILES notation for 2-amino-3-(methyliminomethyl)-1-[4-(trifluoromethyl)phenyl]indole-5-carboxylic acid?
The canonical SMILES for 2-amino-3-(methyliminomethyl)-1-[4-(trifluoromethyl)phenyl]indole-5-carboxylic acid is C/N=C/c1c(N)n(-c2ccc(C(F)(F)F)cc2)c2ccc(C(=O)O)cc12.
What is the InChIKey of 2-amino-3-(methyliminomethyl)-1-[4-(trifluoromethyl)phenyl]indole-5-carboxylic acid?
The InChIKey is FIUXMSZLXGGFNI-NUGSKGIGSA-N. The full InChI is InChI=1S/C18H14F3N3O2/c1-23-9-14-13-8-10(17(25)26)2-7-15(13)24(16(14)22)12-5-3-11(4-6-12)18(19,20)21/h2-9H,22H2,1H3,(H,25,26)/b23-9+.
What are the key properties of 2-amino-3-(methyliminomethyl)-1-[4-(trifluoromethyl)phenyl]indole-5-carboxylic acid?
2-amino-3-(methyliminomethyl)-1-[4-(trifluoromethyl)phenyl]indole-5-carboxylic acid has a molecular weight of 361.32 g/mol, XLogP of 3.98, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(methyliminomethyl)-1-[4-(trifluoromethyl)phenyl]indole-5-carboxylic acid is sourced from PubChem (CID 157037930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).