[1-[1-[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]ethyl]indol-4-yl] hydrogen carbonate

C24H18Cl2FNO4 — CID 129068959

IUPAC[1-[1-[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]ethyl]indol-4-yl] hydrogen carbonate
SMILESCC(c1cc(Cl)ccc1OCc1ccc(Cl)cc1F)n1ccc2c(OC(=O)O)cccc21
InChIInChI=1S/C24H18Cl2FNO4/c1-14(28-10-9-18-21(28)3-2-4-23(18)32-24(29)30)19-11-16(25)7-8-22(19)31-13-15-5-6-17(26)12-20(15)27/h2-12,14H,13H2,1H3,(H,29,30)
InChIKeySIVRHSKLWHRHDV-UHFFFAOYSA-N
MW474.32 g/mol
LogP7.33
Rot. Bonds6

About [1-[1-[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]ethyl]indol-4-yl] hydrogen carbonate

[1-[1-[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]ethyl]indol-4-yl] hydrogen carbonate (PubChem CID 129068959) has the molecular formula C24H18Cl2FNO4 and a molecular weight of 474.32 g/mol. Its IUPAC name is [1-[1-[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]ethyl]indol-4-yl] hydrogen carbonate.

Molecular Properties

Compound Name[1-[1-[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]ethyl]indol-4-yl] hydrogen carbonate
PubChem CID129068959
Molecular FormulaC24H18Cl2FNO4
Molecular Weight474.32 g/mol
Exact Mass473.06
IUPAC Name[1-[1-[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]ethyl]indol-4-yl] hydrogen carbonate
SMILESCC(c1cc(Cl)ccc1OCc1ccc(Cl)cc1F)n1ccc2c(OC(=O)O)cccc21
InChIInChI=1S/C24H18Cl2FNO4/c1-14(28-10-9-18-21(28)3-2-4-23(18)32-24(29)30)19-11-16(25)7-8-22(19)31-13-15-5-6-17(26)12-20(15)27/h2-12,14H,13H2,1H3,(H,29,30)
InChIKeySIVRHSKLWHRHDV-UHFFFAOYSA-N
XLogP7.33
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.32
LogP ≤ 57.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-4-[1-[(3-chloro-2-fluorophenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid
CID 46918755
(Z)-4-[1-[(3-chlorophenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid
CID 49863582
(Z)-4-[1-[(4-chlorophenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid
CID 49863583
(Z)-4-[1-[(2-chloro-4-fluorophenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid
CID 49863585
(Z)-4-[1-[(2-chloro-5-fluorophenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid
CID 49863586
(Z)-4-[1-[(2-chloro-6-fluorophenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid
CID 49863612
(Z)-4-[1-[(3-chloro-4-fluorophenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid
CID 49863613
(Z)-4-[1-[(3-chloro-5-fluorophenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid
CID 49863614
(Z)-4-[1-[(5-chloro-2-fluorophenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid
CID 49863615
ethyl (Z)-4-[1-[(3-chloro-2-fluorophenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoate
CID 49863926
ethyl (Z)-4-[1-[(3-chloro-4-fluorophenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoate
CID 49863927
ethyl (Z)-4-[1-[(5-chloro-2-fluorophenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoate
CID 49863947

Frequently Asked Questions

What is the IUPAC name of [1-[1-[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]ethyl]indol-4-yl] hydrogen carbonate?
The IUPAC name of [1-[1-[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]ethyl]indol-4-yl] hydrogen carbonate (CID 129068959) is [1-[1-[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]ethyl]indol-4-yl] hydrogen carbonate.
What is the SMILES notation for [1-[1-[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]ethyl]indol-4-yl] hydrogen carbonate?
The canonical SMILES for [1-[1-[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]ethyl]indol-4-yl] hydrogen carbonate is CC(c1cc(Cl)ccc1OCc1ccc(Cl)cc1F)n1ccc2c(OC(=O)O)cccc21.
What is the InChIKey of [1-[1-[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]ethyl]indol-4-yl] hydrogen carbonate?
The InChIKey is SIVRHSKLWHRHDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18Cl2FNO4/c1-14(28-10-9-18-21(28)3-2-4-23(18)32-24(29)30)19-11-16(25)7-8-22(19)31-13-15-5-6-17(26)12-20(15)27/h2-12,14H,13H2,1H3,(H,29,30).
What are the key properties of [1-[1-[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]ethyl]indol-4-yl] hydrogen carbonate?
[1-[1-[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]ethyl]indol-4-yl] hydrogen carbonate has a molecular weight of 474.32 g/mol, XLogP of 7.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]ethyl]indol-4-yl] hydrogen carbonate is sourced from PubChem (CID 129068959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).