methyl 4-[bis(6-fluoro-1H-indol-3-yl)methyl]benzoate

C25H18F2N2O2 — CID 139526186

IUPACmethyl 4-[bis(6-fluoro-1H-indol-3-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(C(c2c[nH]c3cc(F)ccc23)c2c[nH]c3cc(F)ccc23)cc1
InChIInChI=1S/C25H18F2N2O2/c1-31-25(30)15-4-2-14(3-5-15)24(20-12-28-22-10-16(26)6-8-18(20)22)21-13-29-23-11-17(27)7-9-19(21)23/h2-13,24,28-29H,1H3
InChIKeyJTYZDCYQUPELLR-UHFFFAOYSA-N
MW416.43 g/mol
LogP5.89
Rot. Bonds4

About methyl 4-[bis(6-fluoro-1H-indol-3-yl)methyl]benzoate

methyl 4-[bis(6-fluoro-1H-indol-3-yl)methyl]benzoate (PubChem CID 139526186) has the molecular formula C25H18F2N2O2 and a molecular weight of 416.43 g/mol. Its IUPAC name is methyl 4-[bis(6-fluoro-1H-indol-3-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[bis(6-fluoro-1H-indol-3-yl)methyl]benzoate
PubChem CID139526186
Molecular FormulaC25H18F2N2O2
Molecular Weight416.43 g/mol
Exact Mass416.13
IUPAC Namemethyl 4-[bis(6-fluoro-1H-indol-3-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(C(c2c[nH]c3cc(F)ccc23)c2c[nH]c3cc(F)ccc23)cc1
InChIInChI=1S/C25H18F2N2O2/c1-31-25(30)15-4-2-14(3-5-15)24(20-12-28-22-10-16(26)6-8-18(20)22)21-13-29-23-11-17(27)7-9-19(21)23/h2-13,24,28-29H,1H3
InChIKeyJTYZDCYQUPELLR-UHFFFAOYSA-N
XLogP5.89
TPSA57.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.43
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[bis(6-fluoro-1H-indol-3-yl)methyl]benzoate?
The IUPAC name of methyl 4-[bis(6-fluoro-1H-indol-3-yl)methyl]benzoate (CID 139526186) is methyl 4-[bis(6-fluoro-1H-indol-3-yl)methyl]benzoate.
What is the SMILES notation for methyl 4-[bis(6-fluoro-1H-indol-3-yl)methyl]benzoate?
The canonical SMILES for methyl 4-[bis(6-fluoro-1H-indol-3-yl)methyl]benzoate is COC(=O)c1ccc(C(c2c[nH]c3cc(F)ccc23)c2c[nH]c3cc(F)ccc23)cc1.
What is the InChIKey of methyl 4-[bis(6-fluoro-1H-indol-3-yl)methyl]benzoate?
The InChIKey is JTYZDCYQUPELLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F2N2O2/c1-31-25(30)15-4-2-14(3-5-15)24(20-12-28-22-10-16(26)6-8-18(20)22)21-13-29-23-11-17(27)7-9-19(21)23/h2-13,24,28-29H,1H3.
What are the key properties of methyl 4-[bis(6-fluoro-1H-indol-3-yl)methyl]benzoate?
methyl 4-[bis(6-fluoro-1H-indol-3-yl)methyl]benzoate has a molecular weight of 416.43 g/mol, XLogP of 5.89, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[bis(6-fluoro-1H-indol-3-yl)methyl]benzoate is sourced from PubChem (CID 139526186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).