methyl 1-[[4-chloro-2-[(E)-2-(4-chloro-2-fluorophenyl)ethenyl]phenyl]methyl]indole-4-carboxylate

C25H18Cl2FNO2 — CID 89437024

IUPACmethyl 1-[[4-chloro-2-[(E)-2-(4-chloro-2-fluorophenyl)ethenyl]phenyl]methyl]indole-4-carboxylate
SMILESCOC(=O)c1cccc2c1ccn2Cc1ccc(Cl)cc1/C=C/c1ccc(Cl)cc1F
InChIInChI=1S/C25H18Cl2FNO2/c1-31-25(30)22-3-2-4-24-21(22)11-12-29(24)15-18-8-10-19(26)13-17(18)6-5-16-7-9-20(27)14-23(16)28/h2-14H,15H2,1H3/b6-5+
InChIKeyCMUNNUPTYOFZLW-AATRIKPKSA-N
MW454.33 g/mol
LogP7.09
Rot. Bonds5

About methyl 1-[[4-chloro-2-[(E)-2-(4-chloro-2-fluorophenyl)ethenyl]phenyl]methyl]indole-4-carboxylate

methyl 1-[[4-chloro-2-[(E)-2-(4-chloro-2-fluorophenyl)ethenyl]phenyl]methyl]indole-4-carboxylate (PubChem CID 89437024) has the molecular formula C25H18Cl2FNO2 and a molecular weight of 454.33 g/mol. Its IUPAC name is methyl 1-[[4-chloro-2-[(E)-2-(4-chloro-2-fluorophenyl)ethenyl]phenyl]methyl]indole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[4-chloro-2-[(E)-2-(4-chloro-2-fluorophenyl)ethenyl]phenyl]methyl]indole-4-carboxylate
PubChem CID89437024
Molecular FormulaC25H18Cl2FNO2
Molecular Weight454.33 g/mol
Exact Mass453.07
IUPAC Namemethyl 1-[[4-chloro-2-[(E)-2-(4-chloro-2-fluorophenyl)ethenyl]phenyl]methyl]indole-4-carboxylate
SMILESCOC(=O)c1cccc2c1ccn2Cc1ccc(Cl)cc1/C=C/c1ccc(Cl)cc1F
InChIInChI=1S/C25H18Cl2FNO2/c1-31-25(30)22-3-2-4-24-21(22)11-12-29(24)15-18-8-10-19(26)13-17(18)6-5-16-7-9-20(27)14-23(16)28/h2-14H,15H2,1H3/b6-5+
InChIKeyCMUNNUPTYOFZLW-AATRIKPKSA-N
XLogP7.09
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.33
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 1-[[4-chloro-2-[(E)-2-(4-chloro-2-fluorophenyl)ethenyl]phenyl]methyl]indole-4-carboxylate with MolForge

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Related Compounds

methyl 1-(4-fluorobenzyl)-1H-indole-3-carboxylate
CID 951976
2-[1-(4-Chlorobenzoyl)-5-fluoroindol-3-yl]acetic acid
CID 71523525
4-[3-(2-Chloro-6-methylbenzoyl)-7-fluoroindol-1-yl]benzoic acid
CID 121480641
4-[3-(2-Chloro-6-methylbenzoyl)indol-1-yl]benzoic acid
CID 121480642
Sodium 3-[6-chloro-3-(2-methylpropyl)indol-1-yl]benzoate
CID 44448921
4-[3-(2-Chloro-6-methylbenzoyl)-4-fluoroindol-1-yl]-3-fluorobenzoic acid
CID 155519864
4-[3-(2-Chloro-6-methylbenzoyl)-4-fluoroindol-1-yl]benzoic acid
CID 155557446
4-[3-(2-Chloro-6-methylbenzoyl)indol-1-yl]-3-fluorobenzoic acid
CID 155561972
methyl 1-(2,5-dichlorobenzoyl)-1H-indole-3-carboxylate
CID 2944282
[1-(4-Chlorophenyl)-3-(dimethylamino)propyl] 1-methylindole-3-carboxylate
CID 44409534
Ethyl 1-[1-(2-chloro-4-fluorophenyl)-2-methoxy-2-oxoethyl]indole-4-carboxylate
CID 57524610
4-[3-[[2-Chloro-6-(trifluoromethyl)phenyl]methyl]indol-1-yl]benzoic acid
CID 132017116

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[4-chloro-2-[(E)-2-(4-chloro-2-fluorophenyl)ethenyl]phenyl]methyl]indole-4-carboxylate?
The IUPAC name of methyl 1-[[4-chloro-2-[(E)-2-(4-chloro-2-fluorophenyl)ethenyl]phenyl]methyl]indole-4-carboxylate (CID 89437024) is methyl 1-[[4-chloro-2-[(E)-2-(4-chloro-2-fluorophenyl)ethenyl]phenyl]methyl]indole-4-carboxylate.
What is the SMILES notation for methyl 1-[[4-chloro-2-[(E)-2-(4-chloro-2-fluorophenyl)ethenyl]phenyl]methyl]indole-4-carboxylate?
The canonical SMILES for methyl 1-[[4-chloro-2-[(E)-2-(4-chloro-2-fluorophenyl)ethenyl]phenyl]methyl]indole-4-carboxylate is COC(=O)c1cccc2c1ccn2Cc1ccc(Cl)cc1/C=C/c1ccc(Cl)cc1F.
What is the InChIKey of methyl 1-[[4-chloro-2-[(E)-2-(4-chloro-2-fluorophenyl)ethenyl]phenyl]methyl]indole-4-carboxylate?
The InChIKey is CMUNNUPTYOFZLW-AATRIKPKSA-N. The full InChI is InChI=1S/C25H18Cl2FNO2/c1-31-25(30)22-3-2-4-24-21(22)11-12-29(24)15-18-8-10-19(26)13-17(18)6-5-16-7-9-20(27)14-23(16)28/h2-14H,15H2,1H3/b6-5+.
What are the key properties of methyl 1-[[4-chloro-2-[(E)-2-(4-chloro-2-fluorophenyl)ethenyl]phenyl]methyl]indole-4-carboxylate?
methyl 1-[[4-chloro-2-[(E)-2-(4-chloro-2-fluorophenyl)ethenyl]phenyl]methyl]indole-4-carboxylate has a molecular weight of 454.33 g/mol, XLogP of 7.09, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[4-chloro-2-[(E)-2-(4-chloro-2-fluorophenyl)ethenyl]phenyl]methyl]indole-4-carboxylate is sourced from PubChem (CID 89437024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).