[1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4-(3-chloro-4-fluorophenyl)indol-5-yl] N,N-diethylcarbamate

C27H23Cl2FN2O4 — CID 46085383

IUPAC[1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4-(3-chloro-4-fluorophenyl)indol-5-yl] N,N-diethylcarbamate
SMILESCCN(CC)C(=O)Oc1ccc2c(ccn2Cc2cc3c(cc2Cl)OCO3)c1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C27H23Cl2FN2O4/c1-3-31(4-2)27(33)36-23-8-7-22-18(26(23)16-5-6-21(30)20(29)11-16)9-10-32(22)14-17-12-24-25(13-19(17)28)35-15-34-24/h5-13H,3-4,14-15H2,1-2H3
InChIKeyAFRXNAKNMZOKTQ-UHFFFAOYSA-N
MW529.40 g/mol
LogP7.37
Rot. Bonds6

About [1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4-(3-chloro-4-fluorophenyl)indol-5-yl] N,N-diethylcarbamate

[1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4-(3-chloro-4-fluorophenyl)indol-5-yl] N,N-diethylcarbamate (PubChem CID 46085383) has the molecular formula C27H23Cl2FN2O4 and a molecular weight of 529.40 g/mol. Its IUPAC name is [1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4-(3-chloro-4-fluorophenyl)indol-5-yl] N,N-diethylcarbamate.

Molecular Properties

Compound Name[1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4-(3-chloro-4-fluorophenyl)indol-5-yl] N,N-diethylcarbamate
PubChem CID46085383
Molecular FormulaC27H23Cl2FN2O4
Molecular Weight529.40 g/mol
Exact Mass528.10
IUPAC Name[1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4-(3-chloro-4-fluorophenyl)indol-5-yl] N,N-diethylcarbamate
SMILESCCN(CC)C(=O)Oc1ccc2c(ccn2Cc2cc3c(cc2Cl)OCO3)c1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C27H23Cl2FN2O4/c1-3-31(4-2)27(33)36-23-8-7-22-18(26(23)16-5-6-21(30)20(29)11-16)9-10-32(22)14-17-12-24-25(13-19(17)28)35-15-34-24/h5-13H,3-4,14-15H2,1-2H3
InChIKeyAFRXNAKNMZOKTQ-UHFFFAOYSA-N
XLogP7.37
TPSA52.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.40
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(3-chloro-4-fluorophenyl)-1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]indol-5-yl] N,N-diethylcarbamate
CID 46085711
[1-[(2,5-dichlorophenyl)methyl]-4-(4-fluorophenyl)indol-5-yl] N,N-diethylcarbamate
CID 46101275
[4-(3-chloro-4-fluorophenyl)-1-[(3,5-dimethoxyphenyl)methyl]indol-5-yl] N,N-diethylcarbamate
CID 46085416
[1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-4-(4-fluorophenyl)indol-5-yl] N,N-diethylcarbamate
CID 46085463
[4-(3,4-dimethoxyphenyl)-1-[(2-fluorophenyl)methyl]indol-5-yl] N,N-diethylcarbamate
CID 46085597
[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
[4-(3,5-dimethylphenyl)-1-[(5-fluoro-2-methylphenyl)methyl]indol-5-yl] N,N-diethylcarbamate
CID 46085009
[1-[(3,4-difluorophenyl)methyl]-4-(3,4-dimethoxyphenyl)indol-5-yl] N,N-diethylcarbamate
CID 46085410
[4-(4-cyanophenyl)-1-[(2,3,4,5-tetrafluorophenyl)methyl]indol-5-yl] N,N-diethylcarbamate
CID 46085003
[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-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4-(3-chloro-4-fluorophenyl)indol-5-yl] N,N-diethylcarbamate?
The IUPAC name of [1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4-(3-chloro-4-fluorophenyl)indol-5-yl] N,N-diethylcarbamate (CID 46085383) is [1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4-(3-chloro-4-fluorophenyl)indol-5-yl] N,N-diethylcarbamate.
What is the SMILES notation for [1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4-(3-chloro-4-fluorophenyl)indol-5-yl] N,N-diethylcarbamate?
The canonical SMILES for [1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4-(3-chloro-4-fluorophenyl)indol-5-yl] N,N-diethylcarbamate is CCN(CC)C(=O)Oc1ccc2c(ccn2Cc2cc3c(cc2Cl)OCO3)c1-c1ccc(F)c(Cl)c1.
What is the InChIKey of [1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4-(3-chloro-4-fluorophenyl)indol-5-yl] N,N-diethylcarbamate?
The InChIKey is AFRXNAKNMZOKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23Cl2FN2O4/c1-3-31(4-2)27(33)36-23-8-7-22-18(26(23)16-5-6-21(30)20(29)11-16)9-10-32(22)14-17-12-24-25(13-19(17)28)35-15-34-24/h5-13H,3-4,14-15H2,1-2H3.
What are the key properties of [1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4-(3-chloro-4-fluorophenyl)indol-5-yl] N,N-diethylcarbamate?
[1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4-(3-chloro-4-fluorophenyl)indol-5-yl] N,N-diethylcarbamate has a molecular weight of 529.40 g/mol, XLogP of 7.37, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4-(3-chloro-4-fluorophenyl)indol-5-yl] N,N-diethylcarbamate is sourced from PubChem (CID 46085383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).