methyl 1-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-3-formylindole-4-carboxylate

C25H18ClF2NO4 — CID 129068844

IUPACmethyl 1-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-3-formylindole-4-carboxylate
SMILESCOC(=O)c1cccc2c1c(C=O)cn2Cc1cc(Cl)ccc1OCc1ccc(F)cc1F
InChIInChI=1S/C25H18ClF2NO4/c1-32-25(31)20-3-2-4-22-24(20)17(13-30)12-29(22)11-16-9-18(26)6-8-23(16)33-14-15-5-7-19(27)10-21(15)28/h2-10,12-13H,11,14H2,1H3
InChIKeyMHKOGVDYNDRALF-UHFFFAOYSA-N
MW469.87 g/mol
LogP5.80
Rot. Bonds7

About methyl 1-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-3-formylindole-4-carboxylate

methyl 1-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-3-formylindole-4-carboxylate (PubChem CID 129068844) has the molecular formula C25H18ClF2NO4 and a molecular weight of 469.87 g/mol. Its IUPAC name is methyl 1-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-3-formylindole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-3-formylindole-4-carboxylate
PubChem CID129068844
Molecular FormulaC25H18ClF2NO4
Molecular Weight469.87 g/mol
Exact Mass469.09
IUPAC Namemethyl 1-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-3-formylindole-4-carboxylate
SMILESCOC(=O)c1cccc2c1c(C=O)cn2Cc1cc(Cl)ccc1OCc1ccc(F)cc1F
InChIInChI=1S/C25H18ClF2NO4/c1-32-25(31)20-3-2-4-22-24(20)17(13-30)12-29(22)11-16-9-18(26)6-8-23(16)33-14-15-5-7-19(27)10-21(15)28/h2-10,12-13H,11,14H2,1H3
InChIKeyMHKOGVDYNDRALF-UHFFFAOYSA-N
XLogP5.80
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.87
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-3-formylindole-4-carboxylate?
The IUPAC name of methyl 1-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-3-formylindole-4-carboxylate (CID 129068844) is methyl 1-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-3-formylindole-4-carboxylate.
What is the SMILES notation for methyl 1-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-3-formylindole-4-carboxylate?
The canonical SMILES for methyl 1-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-3-formylindole-4-carboxylate is COC(=O)c1cccc2c1c(C=O)cn2Cc1cc(Cl)ccc1OCc1ccc(F)cc1F.
What is the InChIKey of methyl 1-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-3-formylindole-4-carboxylate?
The InChIKey is MHKOGVDYNDRALF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClF2NO4/c1-32-25(31)20-3-2-4-22-24(20)17(13-30)12-29(22)11-16-9-18(26)6-8-23(16)33-14-15-5-7-19(27)10-21(15)28/h2-10,12-13H,11,14H2,1H3.
What are the key properties of methyl 1-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-3-formylindole-4-carboxylate?
methyl 1-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-3-formylindole-4-carboxylate has a molecular weight of 469.87 g/mol, XLogP of 5.80, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-3-formylindole-4-carboxylate is sourced from PubChem (CID 129068844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).