[1-[(2-bromo-5-fluorophenyl)methyl]-4-(3,5-difluorophenyl)indol-5-yl] N,N-diethylcarbamate

C26H22BrF3N2O2 — CID 46085313

IUPAC[1-[(2-bromo-5-fluorophenyl)methyl]-4-(3,5-difluorophenyl)indol-5-yl] N,N-diethylcarbamate
SMILESCCN(CC)C(=O)Oc1ccc2c(ccn2Cc2cc(F)ccc2Br)c1-c1cc(F)cc(F)c1
InChIInChI=1S/C26H22BrF3N2O2/c1-3-31(4-2)26(33)34-24-8-7-23-21(25(24)16-11-19(29)14-20(30)12-16)9-10-32(23)15-17-13-18(28)5-6-22(17)27/h5-14H,3-4,15H2,1-2H3
InChIKeyAEARENZMMATZEM-UHFFFAOYSA-N
MW531.37 g/mol
LogP7.38
Rot. Bonds6

About [1-[(2-bromo-5-fluorophenyl)methyl]-4-(3,5-difluorophenyl)indol-5-yl] N,N-diethylcarbamate

[1-[(2-bromo-5-fluorophenyl)methyl]-4-(3,5-difluorophenyl)indol-5-yl] N,N-diethylcarbamate (PubChem CID 46085313) has the molecular formula C26H22BrF3N2O2 and a molecular weight of 531.37 g/mol. Its IUPAC name is [1-[(2-bromo-5-fluorophenyl)methyl]-4-(3,5-difluorophenyl)indol-5-yl] N,N-diethylcarbamate.

Molecular Properties

Compound Name[1-[(2-bromo-5-fluorophenyl)methyl]-4-(3,5-difluorophenyl)indol-5-yl] N,N-diethylcarbamate
PubChem CID46085313
Molecular FormulaC26H22BrF3N2O2
Molecular Weight531.37 g/mol
Exact Mass530.08
IUPAC Name[1-[(2-bromo-5-fluorophenyl)methyl]-4-(3,5-difluorophenyl)indol-5-yl] N,N-diethylcarbamate
SMILESCCN(CC)C(=O)Oc1ccc2c(ccn2Cc2cc(F)ccc2Br)c1-c1cc(F)cc(F)c1
InChIInChI=1S/C26H22BrF3N2O2/c1-3-31(4-2)26(33)34-24-8-7-23-21(25(24)16-11-19(29)14-20(30)12-16)9-10-32(23)15-17-13-18(28)5-6-22(17)27/h5-14H,3-4,15H2,1-2H3
InChIKeyAEARENZMMATZEM-UHFFFAOYSA-N
XLogP7.38
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.37
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-[(2-bromo-5-fluorophenyl)methyl]-4-(3,5-difluorophenyl)indol-5-yl] N,N-diethylcarbamate?
The IUPAC name of [1-[(2-bromo-5-fluorophenyl)methyl]-4-(3,5-difluorophenyl)indol-5-yl] N,N-diethylcarbamate (CID 46085313) is [1-[(2-bromo-5-fluorophenyl)methyl]-4-(3,5-difluorophenyl)indol-5-yl] N,N-diethylcarbamate.
What is the SMILES notation for [1-[(2-bromo-5-fluorophenyl)methyl]-4-(3,5-difluorophenyl)indol-5-yl] N,N-diethylcarbamate?
The canonical SMILES for [1-[(2-bromo-5-fluorophenyl)methyl]-4-(3,5-difluorophenyl)indol-5-yl] N,N-diethylcarbamate is CCN(CC)C(=O)Oc1ccc2c(ccn2Cc2cc(F)ccc2Br)c1-c1cc(F)cc(F)c1.
What is the InChIKey of [1-[(2-bromo-5-fluorophenyl)methyl]-4-(3,5-difluorophenyl)indol-5-yl] N,N-diethylcarbamate?
The InChIKey is AEARENZMMATZEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BrF3N2O2/c1-3-31(4-2)26(33)34-24-8-7-23-21(25(24)16-11-19(29)14-20(30)12-16)9-10-32(23)15-17-13-18(28)5-6-22(17)27/h5-14H,3-4,15H2,1-2H3.
What are the key properties of [1-[(2-bromo-5-fluorophenyl)methyl]-4-(3,5-difluorophenyl)indol-5-yl] N,N-diethylcarbamate?
[1-[(2-bromo-5-fluorophenyl)methyl]-4-(3,5-difluorophenyl)indol-5-yl] N,N-diethylcarbamate has a molecular weight of 531.37 g/mol, XLogP of 7.38, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-bromo-5-fluorophenyl)methyl]-4-(3,5-difluorophenyl)indol-5-yl] N,N-diethylcarbamate is sourced from PubChem (CID 46085313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).