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

C26H24BrFN2O2 — CID 46085417

IUPAC[1-[(2-bromophenyl)methyl]-4-(4-fluorophenyl)indol-5-yl] N,N-diethylcarbamate
SMILESCCN(CC)C(=O)Oc1ccc2c(ccn2Cc2ccccc2Br)c1-c1ccc(F)cc1
InChIInChI=1S/C26H24BrFN2O2/c1-3-29(4-2)26(31)32-24-14-13-23-21(25(24)18-9-11-20(28)12-10-18)15-16-30(23)17-19-7-5-6-8-22(19)27/h5-16H,3-4,17H2,1-2H3
InChIKeyDQBNVIHTJNEAIY-UHFFFAOYSA-N
MW495.39 g/mol
LogP7.10
Rot. Bonds6

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

[1-[(2-bromophenyl)methyl]-4-(4-fluorophenyl)indol-5-yl] N,N-diethylcarbamate (PubChem CID 46085417) has the molecular formula C26H24BrFN2O2 and a molecular weight of 495.39 g/mol. Its IUPAC name is [1-[(2-bromophenyl)methyl]-4-(4-fluorophenyl)indol-5-yl] N,N-diethylcarbamate.

Molecular Properties

Compound Name[1-[(2-bromophenyl)methyl]-4-(4-fluorophenyl)indol-5-yl] N,N-diethylcarbamate
PubChem CID46085417
Molecular FormulaC26H24BrFN2O2
Molecular Weight495.39 g/mol
Exact Mass494.10
IUPAC Name[1-[(2-bromophenyl)methyl]-4-(4-fluorophenyl)indol-5-yl] N,N-diethylcarbamate
SMILESCCN(CC)C(=O)Oc1ccc2c(ccn2Cc2ccccc2Br)c1-c1ccc(F)cc1
InChIInChI=1S/C26H24BrFN2O2/c1-3-29(4-2)26(31)32-24-14-13-23-21(25(24)18-9-11-20(28)12-10-18)15-16-30(23)17-19-7-5-6-8-22(19)27/h5-16H,3-4,17H2,1-2H3
InChIKeyDQBNVIHTJNEAIY-UHFFFAOYSA-N
XLogP7.10
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.39
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-[(2-bromophenyl)methyl]-4-(4-fluorophenyl)indol-5-yl] N,N-diethylcarbamate?
The IUPAC name of [1-[(2-bromophenyl)methyl]-4-(4-fluorophenyl)indol-5-yl] N,N-diethylcarbamate (CID 46085417) is [1-[(2-bromophenyl)methyl]-4-(4-fluorophenyl)indol-5-yl] N,N-diethylcarbamate.
What is the SMILES notation for [1-[(2-bromophenyl)methyl]-4-(4-fluorophenyl)indol-5-yl] N,N-diethylcarbamate?
The canonical SMILES for [1-[(2-bromophenyl)methyl]-4-(4-fluorophenyl)indol-5-yl] N,N-diethylcarbamate is CCN(CC)C(=O)Oc1ccc2c(ccn2Cc2ccccc2Br)c1-c1ccc(F)cc1.
What is the InChIKey of [1-[(2-bromophenyl)methyl]-4-(4-fluorophenyl)indol-5-yl] N,N-diethylcarbamate?
The InChIKey is DQBNVIHTJNEAIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24BrFN2O2/c1-3-29(4-2)26(31)32-24-14-13-23-21(25(24)18-9-11-20(28)12-10-18)15-16-30(23)17-19-7-5-6-8-22(19)27/h5-16H,3-4,17H2,1-2H3.
What are the key properties of [1-[(2-bromophenyl)methyl]-4-(4-fluorophenyl)indol-5-yl] N,N-diethylcarbamate?
[1-[(2-bromophenyl)methyl]-4-(4-fluorophenyl)indol-5-yl] N,N-diethylcarbamate has a molecular weight of 495.39 g/mol, XLogP of 7.10, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-bromophenyl)methyl]-4-(4-fluorophenyl)indol-5-yl] N,N-diethylcarbamate is sourced from PubChem (CID 46085417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).