3-fluoro-5-[[6-[1-[[3-(trifluoromethoxycarbonyl)phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid

C33H22F4N2O4 — CID 146000747

IUPAC3-fluoro-5-[[6-[1-[[3-(trifluoromethoxycarbonyl)phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cc(F)cc(Cn2ccc3ccc(-c4ccc5ccn(Cc6cccc(C(=O)OC(F)(F)F)c6)c5c4)cc32)c1
InChIInChI=1S/C33H22F4N2O4/c34-28-14-21(13-27(15-28)31(40)41)19-39-11-9-23-5-7-25(17-30(23)39)24-6-4-22-8-10-38(29(22)16-24)18-20-2-1-3-26(12-20)32(42)43-33(35,36)37/h1-17H,18-19H2,(H,40,41)
InChIKeyKDYTWERDQRTOBQ-UHFFFAOYSA-N
MW586.54 g/mol
LogP7.87
Rot. Bonds7

About 3-fluoro-5-[[6-[1-[[3-(trifluoromethoxycarbonyl)phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid

3-fluoro-5-[[6-[1-[[3-(trifluoromethoxycarbonyl)phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid (PubChem CID 146000747) has the molecular formula C33H22F4N2O4 and a molecular weight of 586.54 g/mol. Its IUPAC name is 3-fluoro-5-[[6-[1-[[3-(trifluoromethoxycarbonyl)phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-fluoro-5-[[6-[1-[[3-(trifluoromethoxycarbonyl)phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
PubChem CID146000747
Molecular FormulaC33H22F4N2O4
Molecular Weight586.54 g/mol
Exact Mass586.15
IUPAC Name3-fluoro-5-[[6-[1-[[3-(trifluoromethoxycarbonyl)phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cc(F)cc(Cn2ccc3ccc(-c4ccc5ccn(Cc6cccc(C(=O)OC(F)(F)F)c6)c5c4)cc32)c1
InChIInChI=1S/C33H22F4N2O4/c34-28-14-21(13-27(15-28)31(40)41)19-39-11-9-23-5-7-25(17-30(23)39)24-6-4-22-8-10-38(29(22)16-24)18-20-2-1-3-26(12-20)32(42)43-33(35,36)37/h1-17H,18-19H2,(H,40,41)
InChIKeyKDYTWERDQRTOBQ-UHFFFAOYSA-N
XLogP7.87
TPSA73.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.54
LogP ≤ 57.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[[6-[1-[[3-(trifluoromethoxycarbonyl)phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid?
The IUPAC name of 3-fluoro-5-[[6-[1-[[3-(trifluoromethoxycarbonyl)phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid (CID 146000747) is 3-fluoro-5-[[6-[1-[[3-(trifluoromethoxycarbonyl)phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-fluoro-5-[[6-[1-[[3-(trifluoromethoxycarbonyl)phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-fluoro-5-[[6-[1-[[3-(trifluoromethoxycarbonyl)phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid is O=C(O)c1cc(F)cc(Cn2ccc3ccc(-c4ccc5ccn(Cc6cccc(C(=O)OC(F)(F)F)c6)c5c4)cc32)c1.
What is the InChIKey of 3-fluoro-5-[[6-[1-[[3-(trifluoromethoxycarbonyl)phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid?
The InChIKey is KDYTWERDQRTOBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22F4N2O4/c34-28-14-21(13-27(15-28)31(40)41)19-39-11-9-23-5-7-25(17-30(23)39)24-6-4-22-8-10-38(29(22)16-24)18-20-2-1-3-26(12-20)32(42)43-33(35,36)37/h1-17H,18-19H2,(H,40,41).
What are the key properties of 3-fluoro-5-[[6-[1-[[3-(trifluoromethoxycarbonyl)phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid?
3-fluoro-5-[[6-[1-[[3-(trifluoromethoxycarbonyl)phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid has a molecular weight of 586.54 g/mol, XLogP of 7.87, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[[6-[1-[[3-(trifluoromethoxycarbonyl)phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 146000747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).