3-[[3-[4-[4-(trifluoromethyl)phenyl]indol-1-yl]phenyl]methylamino]benzoic acid

C29H21F3N2O2 — CID 53303486

IUPAC3-[[3-[4-[4-(trifluoromethyl)phenyl]indol-1-yl]phenyl]methylamino]benzoic acid
SMILESO=C(O)c1cccc(NCc2cccc(-n3ccc4c(-c5ccc(C(F)(F)F)cc5)cccc43)c2)c1
InChIInChI=1S/C29H21F3N2O2/c30-29(31,32)22-12-10-20(11-13-22)25-8-3-9-27-26(25)14-15-34(27)24-7-1-4-19(16-24)18-33-23-6-2-5-21(17-23)28(35)36/h1-17,33H,18H2,(H,35,36)
InChIKeyXPJOGIGKCTXMJB-UHFFFAOYSA-N
MW486.49 g/mol
LogP7.63
Rot. Bonds6

About 3-[[3-[4-[4-(trifluoromethyl)phenyl]indol-1-yl]phenyl]methylamino]benzoic acid

3-[[3-[4-[4-(trifluoromethyl)phenyl]indol-1-yl]phenyl]methylamino]benzoic acid (PubChem CID 53303486) has the molecular formula C29H21F3N2O2 and a molecular weight of 486.49 g/mol. Its IUPAC name is 3-[[3-[4-[4-(trifluoromethyl)phenyl]indol-1-yl]phenyl]methylamino]benzoic acid.

Molecular Properties

Compound Name3-[[3-[4-[4-(trifluoromethyl)phenyl]indol-1-yl]phenyl]methylamino]benzoic acid
PubChem CID53303486
Molecular FormulaC29H21F3N2O2
Molecular Weight486.49 g/mol
Exact Mass486.16
IUPAC Name3-[[3-[4-[4-(trifluoromethyl)phenyl]indol-1-yl]phenyl]methylamino]benzoic acid
SMILESO=C(O)c1cccc(NCc2cccc(-n3ccc4c(-c5ccc(C(F)(F)F)cc5)cccc43)c2)c1
InChIInChI=1S/C29H21F3N2O2/c30-29(31,32)22-12-10-20(11-13-22)25-8-3-9-27-26(25)14-15-34(27)24-7-1-4-19(16-24)18-33-23-6-2-5-21(17-23)28(35)36/h1-17,33H,18H2,(H,35,36)
InChIKeyXPJOGIGKCTXMJB-UHFFFAOYSA-N
XLogP7.63
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.49
LogP ≤ 57.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-[4-[4-(trifluoromethyl)phenyl]indol-1-yl]phenyl]methylamino]benzoic acid?
The IUPAC name of 3-[[3-[4-[4-(trifluoromethyl)phenyl]indol-1-yl]phenyl]methylamino]benzoic acid (CID 53303486) is 3-[[3-[4-[4-(trifluoromethyl)phenyl]indol-1-yl]phenyl]methylamino]benzoic acid.
What is the SMILES notation for 3-[[3-[4-[4-(trifluoromethyl)phenyl]indol-1-yl]phenyl]methylamino]benzoic acid?
The canonical SMILES for 3-[[3-[4-[4-(trifluoromethyl)phenyl]indol-1-yl]phenyl]methylamino]benzoic acid is O=C(O)c1cccc(NCc2cccc(-n3ccc4c(-c5ccc(C(F)(F)F)cc5)cccc43)c2)c1.
What is the InChIKey of 3-[[3-[4-[4-(trifluoromethyl)phenyl]indol-1-yl]phenyl]methylamino]benzoic acid?
The InChIKey is XPJOGIGKCTXMJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F3N2O2/c30-29(31,32)22-12-10-20(11-13-22)25-8-3-9-27-26(25)14-15-34(27)24-7-1-4-19(16-24)18-33-23-6-2-5-21(17-23)28(35)36/h1-17,33H,18H2,(H,35,36).
What are the key properties of 3-[[3-[4-[4-(trifluoromethyl)phenyl]indol-1-yl]phenyl]methylamino]benzoic acid?
3-[[3-[4-[4-(trifluoromethyl)phenyl]indol-1-yl]phenyl]methylamino]benzoic acid has a molecular weight of 486.49 g/mol, XLogP of 7.63, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[4-[4-(trifluoromethyl)phenyl]indol-1-yl]phenyl]methylamino]benzoic acid is sourced from PubChem (CID 53303486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).