[1-[[2-[(3-bromo-4-fluorophenyl)methoxy]-5-chlorophenyl]methyl]indol-4-yl] hydrogen carbonate

C23H16BrClFNO4 — CID 129068943

IUPAC[1-[[2-[(3-bromo-4-fluorophenyl)methoxy]-5-chlorophenyl]methyl]indol-4-yl] hydrogen carbonate
SMILESO=C(O)Oc1cccc2c1ccn2Cc1cc(Cl)ccc1OCc1ccc(F)c(Br)c1
InChIInChI=1S/C23H16BrClFNO4/c24-18-10-14(4-6-19(18)26)13-30-21-7-5-16(25)11-15(21)12-27-9-8-17-20(27)2-1-3-22(17)31-23(28)29/h1-11H,12-13H2,(H,28,29)
InChIKeyZFQGMQUYDWZZKE-UHFFFAOYSA-N
MW504.74 g/mol
LogP6.88
Rot. Bonds6

About [1-[[2-[(3-bromo-4-fluorophenyl)methoxy]-5-chlorophenyl]methyl]indol-4-yl] hydrogen carbonate

[1-[[2-[(3-bromo-4-fluorophenyl)methoxy]-5-chlorophenyl]methyl]indol-4-yl] hydrogen carbonate (PubChem CID 129068943) has the molecular formula C23H16BrClFNO4 and a molecular weight of 504.74 g/mol. Its IUPAC name is [1-[[2-[(3-bromo-4-fluorophenyl)methoxy]-5-chlorophenyl]methyl]indol-4-yl] hydrogen carbonate.

Molecular Properties

Compound Name[1-[[2-[(3-bromo-4-fluorophenyl)methoxy]-5-chlorophenyl]methyl]indol-4-yl] hydrogen carbonate
PubChem CID129068943
Molecular FormulaC23H16BrClFNO4
Molecular Weight504.74 g/mol
Exact Mass502.99
IUPAC Name[1-[[2-[(3-bromo-4-fluorophenyl)methoxy]-5-chlorophenyl]methyl]indol-4-yl] hydrogen carbonate
SMILESO=C(O)Oc1cccc2c1ccn2Cc1cc(Cl)ccc1OCc1ccc(F)c(Br)c1
InChIInChI=1S/C23H16BrClFNO4/c24-18-10-14(4-6-19(18)26)13-30-21-7-5-16(25)11-15(21)12-27-9-8-17-20(27)2-1-3-22(17)31-23(28)29/h1-11H,12-13H2,(H,28,29)
InChIKeyZFQGMQUYDWZZKE-UHFFFAOYSA-N
XLogP6.88
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.74
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[[2-[(3-bromo-4-fluorophenyl)methoxy]-5-chlorophenyl]methyl]indol-4-yl] hydrogen carbonate?
The IUPAC name of [1-[[2-[(3-bromo-4-fluorophenyl)methoxy]-5-chlorophenyl]methyl]indol-4-yl] hydrogen carbonate (CID 129068943) is [1-[[2-[(3-bromo-4-fluorophenyl)methoxy]-5-chlorophenyl]methyl]indol-4-yl] hydrogen carbonate.
What is the SMILES notation for [1-[[2-[(3-bromo-4-fluorophenyl)methoxy]-5-chlorophenyl]methyl]indol-4-yl] hydrogen carbonate?
The canonical SMILES for [1-[[2-[(3-bromo-4-fluorophenyl)methoxy]-5-chlorophenyl]methyl]indol-4-yl] hydrogen carbonate is O=C(O)Oc1cccc2c1ccn2Cc1cc(Cl)ccc1OCc1ccc(F)c(Br)c1.
What is the InChIKey of [1-[[2-[(3-bromo-4-fluorophenyl)methoxy]-5-chlorophenyl]methyl]indol-4-yl] hydrogen carbonate?
The InChIKey is ZFQGMQUYDWZZKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16BrClFNO4/c24-18-10-14(4-6-19(18)26)13-30-21-7-5-16(25)11-15(21)12-27-9-8-17-20(27)2-1-3-22(17)31-23(28)29/h1-11H,12-13H2,(H,28,29).
What are the key properties of [1-[[2-[(3-bromo-4-fluorophenyl)methoxy]-5-chlorophenyl]methyl]indol-4-yl] hydrogen carbonate?
[1-[[2-[(3-bromo-4-fluorophenyl)methoxy]-5-chlorophenyl]methyl]indol-4-yl] hydrogen carbonate has a molecular weight of 504.74 g/mol, XLogP of 6.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[2-[(3-bromo-4-fluorophenyl)methoxy]-5-chlorophenyl]methyl]indol-4-yl] hydrogen carbonate is sourced from PubChem (CID 129068943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).