[1-[(2,5-dichlorophenyl)methyl]-4-(4-fluorophenyl)indol-5-yl] N,N-diethylcarbamate

C26H23Cl2FN2O2 — CID 46101275

IUPAC[1-[(2,5-dichlorophenyl)methyl]-4-(4-fluorophenyl)indol-5-yl] N,N-diethylcarbamate
SMILESCCN(CC)C(=O)Oc1ccc2c(ccn2Cc2cc(Cl)ccc2Cl)c1-c1ccc(F)cc1
InChIInChI=1S/C26H23Cl2FN2O2/c1-3-30(4-2)26(32)33-24-12-11-23-21(25(24)17-5-8-20(29)9-6-17)13-14-31(23)16-18-15-19(27)7-10-22(18)28/h5-15H,3-4,16H2,1-2H3
InChIKeyDCALBTALIKSJEX-UHFFFAOYSA-N
MW485.39 g/mol
LogP7.64
Rot. Bonds6

About [1-[(2,5-dichlorophenyl)methyl]-4-(4-fluorophenyl)indol-5-yl] N,N-diethylcarbamate

[1-[(2,5-dichlorophenyl)methyl]-4-(4-fluorophenyl)indol-5-yl] N,N-diethylcarbamate (PubChem CID 46101275) has the molecular formula C26H23Cl2FN2O2 and a molecular weight of 485.39 g/mol. Its IUPAC name is [1-[(2,5-dichlorophenyl)methyl]-4-(4-fluorophenyl)indol-5-yl] N,N-diethylcarbamate.

Molecular Properties

Compound Name[1-[(2,5-dichlorophenyl)methyl]-4-(4-fluorophenyl)indol-5-yl] N,N-diethylcarbamate
PubChem CID46101275
Molecular FormulaC26H23Cl2FN2O2
Molecular Weight485.39 g/mol
Exact Mass484.11
IUPAC Name[1-[(2,5-dichlorophenyl)methyl]-4-(4-fluorophenyl)indol-5-yl] N,N-diethylcarbamate
SMILESCCN(CC)C(=O)Oc1ccc2c(ccn2Cc2cc(Cl)ccc2Cl)c1-c1ccc(F)cc1
InChIInChI=1S/C26H23Cl2FN2O2/c1-3-30(4-2)26(32)33-24-12-11-23-21(25(24)17-5-8-20(29)9-6-17)13-14-31(23)16-18-15-19(27)7-10-22(18)28/h5-15H,3-4,16H2,1-2H3
InChIKeyDCALBTALIKSJEX-UHFFFAOYSA-N
XLogP7.64
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.39
LogP ≤ 57.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-4-(4-fluorophenyl)indol-5-yl] N,N-diethylcarbamate
CID 46085463
[4-(3-chloro-4-fluorophenyl)-1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]indol-5-yl] N,N-diethylcarbamate
CID 46085711
[1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4-(3-chloro-4-fluorophenyl)indol-5-yl] N,N-diethylcarbamate
CID 46085383
[4-(3-chloro-4-fluorophenyl)-1-[(3,5-dimethoxyphenyl)methyl]indol-5-yl] N,N-diethylcarbamate
CID 46085416
[4-(3,5-dimethylphenyl)-1-[(5-fluoro-2-methylphenyl)methyl]indol-5-yl] N,N-diethylcarbamate
CID 46085009
[4-(3,4-dimethoxyphenyl)-1-[(2-fluorophenyl)methyl]indol-5-yl] N,N-diethylcarbamate
CID 46085597
[4-(4-cyanophenyl)-1-[(2,3,4,5-tetrafluorophenyl)methyl]indol-5-yl] N,N-diethylcarbamate
CID 46085003
[1-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-4-(3,4-difluorophenyl)indol-5-yl] N,N-diethylcarbamate
CID 46085343
[4-(3,4-difluorophenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl] N,N-diethylcarbamate
CID 46085609
[1-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-(3,4-dimethoxyphenyl)indol-5-yl] N,N-diethylcarbamate
CID 46085337
[1-[(3,4-difluorophenyl)methyl]-4-(3,4-dimethoxyphenyl)indol-5-yl] N,N-diethylcarbamate
CID 46085410
[4-(3,5-difluorophenyl)-1-[(3,5-dimethoxyphenyl)methyl]indol-5-yl] N,N-diethylcarbamate
CID 46085411

Frequently Asked Questions

What is the IUPAC name of [1-[(2,5-dichlorophenyl)methyl]-4-(4-fluorophenyl)indol-5-yl] N,N-diethylcarbamate?
The IUPAC name of [1-[(2,5-dichlorophenyl)methyl]-4-(4-fluorophenyl)indol-5-yl] N,N-diethylcarbamate (CID 46101275) is [1-[(2,5-dichlorophenyl)methyl]-4-(4-fluorophenyl)indol-5-yl] N,N-diethylcarbamate.
What is the SMILES notation for [1-[(2,5-dichlorophenyl)methyl]-4-(4-fluorophenyl)indol-5-yl] N,N-diethylcarbamate?
The canonical SMILES for [1-[(2,5-dichlorophenyl)methyl]-4-(4-fluorophenyl)indol-5-yl] N,N-diethylcarbamate is CCN(CC)C(=O)Oc1ccc2c(ccn2Cc2cc(Cl)ccc2Cl)c1-c1ccc(F)cc1.
What is the InChIKey of [1-[(2,5-dichlorophenyl)methyl]-4-(4-fluorophenyl)indol-5-yl] N,N-diethylcarbamate?
The InChIKey is DCALBTALIKSJEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23Cl2FN2O2/c1-3-30(4-2)26(32)33-24-12-11-23-21(25(24)17-5-8-20(29)9-6-17)13-14-31(23)16-18-15-19(27)7-10-22(18)28/h5-15H,3-4,16H2,1-2H3.
What are the key properties of [1-[(2,5-dichlorophenyl)methyl]-4-(4-fluorophenyl)indol-5-yl] N,N-diethylcarbamate?
[1-[(2,5-dichlorophenyl)methyl]-4-(4-fluorophenyl)indol-5-yl] N,N-diethylcarbamate has a molecular weight of 485.39 g/mol, XLogP of 7.64, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2,5-dichlorophenyl)methyl]-4-(4-fluorophenyl)indol-5-yl] N,N-diethylcarbamate is sourced from PubChem (CID 46101275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).