[4-[3-[[(5-fluoro-2-methoxyphenyl)-(1H-indol-2-yl)methyl]carbamoyl]phenyl]phenyl] trifluoromethanesulfonate

C30H22F4N2O5S — CID 156742758

IUPAC[4-[3-[[(5-fluoro-2-methoxyphenyl)-(1H-indol-2-yl)methyl]carbamoyl]phenyl]phenyl] trifluoromethanesulfonate
SMILESCOc1ccc(F)cc1C(NC(=O)c1cccc(-c2ccc(OS(=O)(=O)C(F)(F)F)cc2)c1)c1cc2ccccc2[nH]1
InChIInChI=1S/C30H22F4N2O5S/c1-40-27-14-11-22(31)17-24(27)28(26-16-20-5-2-3-8-25(20)35-26)36-29(37)21-7-4-6-19(15-21)18-9-12-23(13-10-18)41-42(38,39)30(32,33)34/h2-17,28,35H,1H3,(H,36,37)
InChIKeyFUJCAYFGNBZEIL-UHFFFAOYSA-N
MW598.57 g/mol
LogP6.73
Rot. Bonds8

About [4-[3-[[(5-fluoro-2-methoxyphenyl)-(1H-indol-2-yl)methyl]carbamoyl]phenyl]phenyl] trifluoromethanesulfonate

[4-[3-[[(5-fluoro-2-methoxyphenyl)-(1H-indol-2-yl)methyl]carbamoyl]phenyl]phenyl] trifluoromethanesulfonate (PubChem CID 156742758) has the molecular formula C30H22F4N2O5S and a molecular weight of 598.57 g/mol. Its IUPAC name is [4-[3-[[(5-fluoro-2-methoxyphenyl)-(1H-indol-2-yl)methyl]carbamoyl]phenyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[3-[[(5-fluoro-2-methoxyphenyl)-(1H-indol-2-yl)methyl]carbamoyl]phenyl]phenyl] trifluoromethanesulfonate
PubChem CID156742758
Molecular FormulaC30H22F4N2O5S
Molecular Weight598.57 g/mol
Exact Mass598.12
IUPAC Name[4-[3-[[(5-fluoro-2-methoxyphenyl)-(1H-indol-2-yl)methyl]carbamoyl]phenyl]phenyl] trifluoromethanesulfonate
SMILESCOc1ccc(F)cc1C(NC(=O)c1cccc(-c2ccc(OS(=O)(=O)C(F)(F)F)cc2)c1)c1cc2ccccc2[nH]1
InChIInChI=1S/C30H22F4N2O5S/c1-40-27-14-11-22(31)17-24(27)28(26-16-20-5-2-3-8-25(20)35-26)36-29(37)21-7-4-6-19(15-21)18-9-12-23(13-10-18)41-42(38,39)30(32,33)34/h2-17,28,35H,1H3,(H,36,37)
InChIKeyFUJCAYFGNBZEIL-UHFFFAOYSA-N
XLogP6.73
TPSA97.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.57
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[3-[[(5-fluoro-2-methoxyphenyl)-(1H-indol-2-yl)methyl]carbamoyl]phenyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-[3-[[(5-fluoro-2-methoxyphenyl)-(1H-indol-2-yl)methyl]carbamoyl]phenyl]phenyl] trifluoromethanesulfonate (CID 156742758) is [4-[3-[[(5-fluoro-2-methoxyphenyl)-(1H-indol-2-yl)methyl]carbamoyl]phenyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[3-[[(5-fluoro-2-methoxyphenyl)-(1H-indol-2-yl)methyl]carbamoyl]phenyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-[3-[[(5-fluoro-2-methoxyphenyl)-(1H-indol-2-yl)methyl]carbamoyl]phenyl]phenyl] trifluoromethanesulfonate is COc1ccc(F)cc1C(NC(=O)c1cccc(-c2ccc(OS(=O)(=O)C(F)(F)F)cc2)c1)c1cc2ccccc2[nH]1.
What is the InChIKey of [4-[3-[[(5-fluoro-2-methoxyphenyl)-(1H-indol-2-yl)methyl]carbamoyl]phenyl]phenyl] trifluoromethanesulfonate?
The InChIKey is FUJCAYFGNBZEIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22F4N2O5S/c1-40-27-14-11-22(31)17-24(27)28(26-16-20-5-2-3-8-25(20)35-26)36-29(37)21-7-4-6-19(15-21)18-9-12-23(13-10-18)41-42(38,39)30(32,33)34/h2-17,28,35H,1H3,(H,36,37).
What are the key properties of [4-[3-[[(5-fluoro-2-methoxyphenyl)-(1H-indol-2-yl)methyl]carbamoyl]phenyl]phenyl] trifluoromethanesulfonate?
[4-[3-[[(5-fluoro-2-methoxyphenyl)-(1H-indol-2-yl)methyl]carbamoyl]phenyl]phenyl] trifluoromethanesulfonate has a molecular weight of 598.57 g/mol, XLogP of 6.73, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[[(5-fluoro-2-methoxyphenyl)-(1H-indol-2-yl)methyl]carbamoyl]phenyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 156742758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).