4-[[[1-(isoquinolin-3-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]benzoic acid

C28H20F3N3O3 — CID 58306558

IUPAC4-[[[1-(isoquinolin-3-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)c2cc(C(F)(F)F)cc3ccn(Cc4cc5ccccc5cn4)c23)cc1
InChIInChI=1S/C28H20F3N3O3/c29-28(30,31)22-11-20-9-10-34(16-23-12-19-3-1-2-4-21(19)15-32-23)25(20)24(13-22)26(35)33-14-17-5-7-18(8-6-17)27(36)37/h1-13,15H,14,16H2,(H,33,35)(H,36,37)
InChIKeyYUKZCRUYGPEEIS-UHFFFAOYSA-N
MW503.48 g/mol
LogP5.88
Rot. Bonds6

About 4-[[[1-(isoquinolin-3-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]benzoic acid

4-[[[1-(isoquinolin-3-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]benzoic acid (PubChem CID 58306558) has the molecular formula C28H20F3N3O3 and a molecular weight of 503.48 g/mol. Its IUPAC name is 4-[[[1-(isoquinolin-3-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[1-(isoquinolin-3-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]benzoic acid
PubChem CID58306558
Molecular FormulaC28H20F3N3O3
Molecular Weight503.48 g/mol
Exact Mass503.15
IUPAC Name4-[[[1-(isoquinolin-3-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)c2cc(C(F)(F)F)cc3ccn(Cc4cc5ccccc5cn4)c23)cc1
InChIInChI=1S/C28H20F3N3O3/c29-28(30,31)22-11-20-9-10-34(16-23-12-19-3-1-2-4-21(19)15-32-23)25(20)24(13-22)26(35)33-14-17-5-7-18(8-6-17)27(36)37/h1-13,15H,14,16H2,(H,33,35)(H,36,37)
InChIKeyYUKZCRUYGPEEIS-UHFFFAOYSA-N
XLogP5.88
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.48
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[[1-(isoquinolin-3-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[1-(isoquinolin-3-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]benzoic acid (CID 58306558) is 4-[[[1-(isoquinolin-3-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[1-(isoquinolin-3-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[1-(isoquinolin-3-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]benzoic acid is O=C(O)c1ccc(CNC(=O)c2cc(C(F)(F)F)cc3ccn(Cc4cc5ccccc5cn4)c23)cc1.
What is the InChIKey of 4-[[[1-(isoquinolin-3-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]benzoic acid?
The InChIKey is YUKZCRUYGPEEIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F3N3O3/c29-28(30,31)22-11-20-9-10-34(16-23-12-19-3-1-2-4-21(19)15-32-23)25(20)24(13-22)26(35)33-14-17-5-7-18(8-6-17)27(36)37/h1-13,15H,14,16H2,(H,33,35)(H,36,37).
What are the key properties of 4-[[[1-(isoquinolin-3-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]benzoic acid?
4-[[[1-(isoquinolin-3-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]benzoic acid has a molecular weight of 503.48 g/mol, XLogP of 5.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[1-(isoquinolin-3-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 58306558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).