3-[[6-[1-[[4-(2-fluorophenoxy)phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid

C37H27FN2O3 — CID 90682152

IUPAC3-[[6-[1-[[4-(2-fluorophenoxy)phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(Cn2ccc3ccc(-c4ccc5ccn(Cc6ccc(Oc7ccccc7F)cc6)c5c4)cc32)c1
InChIInChI=1S/C37H27FN2O3/c38-33-6-1-2-7-36(33)43-32-14-8-25(9-15-32)23-39-18-16-27-10-12-29(21-34(27)39)30-13-11-28-17-19-40(35(28)22-30)24-26-4-3-5-31(20-26)37(41)42/h1-22H,23-24H2,(H,41,42)
InChIKeySVGRTPDVPKCMFY-UHFFFAOYSA-N
MW566.63 g/mol
LogP8.99
Rot. Bonds8

About 3-[[6-[1-[[4-(2-fluorophenoxy)phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid

3-[[6-[1-[[4-(2-fluorophenoxy)phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid (PubChem CID 90682152) has the molecular formula C37H27FN2O3 and a molecular weight of 566.63 g/mol. Its IUPAC name is 3-[[6-[1-[[4-(2-fluorophenoxy)phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[6-[1-[[4-(2-fluorophenoxy)phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
PubChem CID90682152
Molecular FormulaC37H27FN2O3
Molecular Weight566.63 g/mol
Exact Mass566.20
IUPAC Name3-[[6-[1-[[4-(2-fluorophenoxy)phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(Cn2ccc3ccc(-c4ccc5ccn(Cc6ccc(Oc7ccccc7F)cc6)c5c4)cc32)c1
InChIInChI=1S/C37H27FN2O3/c38-33-6-1-2-7-36(33)43-32-14-8-25(9-15-32)23-39-18-16-27-10-12-29(21-34(27)39)30-13-11-28-17-19-40(35(28)22-30)24-26-4-3-5-31(20-26)37(41)42/h1-22H,23-24H2,(H,41,42)
InChIKeySVGRTPDVPKCMFY-UHFFFAOYSA-N
XLogP8.99
TPSA56.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.63
LogP ≤ 58.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-[1-[[4-(2-fluorophenoxy)phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[6-[1-[[4-(2-fluorophenoxy)phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid (CID 90682152) is 3-[[6-[1-[[4-(2-fluorophenoxy)phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[6-[1-[[4-(2-fluorophenoxy)phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[6-[1-[[4-(2-fluorophenoxy)phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid is O=C(O)c1cccc(Cn2ccc3ccc(-c4ccc5ccn(Cc6ccc(Oc7ccccc7F)cc6)c5c4)cc32)c1.
What is the InChIKey of 3-[[6-[1-[[4-(2-fluorophenoxy)phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid?
The InChIKey is SVGRTPDVPKCMFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H27FN2O3/c38-33-6-1-2-7-36(33)43-32-14-8-25(9-15-32)23-39-18-16-27-10-12-29(21-34(27)39)30-13-11-28-17-19-40(35(28)22-30)24-26-4-3-5-31(20-26)37(41)42/h1-22H,23-24H2,(H,41,42).
What are the key properties of 3-[[6-[1-[[4-(2-fluorophenoxy)phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid?
3-[[6-[1-[[4-(2-fluorophenoxy)phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid has a molecular weight of 566.63 g/mol, XLogP of 8.99, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[1-[[4-(2-fluorophenoxy)phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 90682152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).