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

C27H24BrN3O2 — CID 46102020

IUPAC[1-[(2-bromophenyl)methyl]-4-(4-cyanophenyl)indol-5-yl] N,N-diethylcarbamate
SMILESCCN(CC)C(=O)Oc1ccc2c(ccn2Cc2ccccc2Br)c1-c1ccc(C#N)cc1
InChIInChI=1S/C27H24BrN3O2/c1-3-30(4-2)27(32)33-25-14-13-24-22(26(25)20-11-9-19(17-29)10-12-20)15-16-31(24)18-21-7-5-6-8-23(21)28/h5-16H,3-4,18H2,1-2H3
InChIKeyYSOMBPPYJMSFJP-UHFFFAOYSA-N
MW502.41 g/mol
LogP6.83
Rot. Bonds6

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

[1-[(2-bromophenyl)methyl]-4-(4-cyanophenyl)indol-5-yl] N,N-diethylcarbamate (PubChem CID 46102020) has the molecular formula C27H24BrN3O2 and a molecular weight of 502.41 g/mol. Its IUPAC name is [1-[(2-bromophenyl)methyl]-4-(4-cyanophenyl)indol-5-yl] N,N-diethylcarbamate.

Molecular Properties

Compound Name[1-[(2-bromophenyl)methyl]-4-(4-cyanophenyl)indol-5-yl] N,N-diethylcarbamate
PubChem CID46102020
Molecular FormulaC27H24BrN3O2
Molecular Weight502.41 g/mol
Exact Mass501.11
IUPAC Name[1-[(2-bromophenyl)methyl]-4-(4-cyanophenyl)indol-5-yl] N,N-diethylcarbamate
SMILESCCN(CC)C(=O)Oc1ccc2c(ccn2Cc2ccccc2Br)c1-c1ccc(C#N)cc1
InChIInChI=1S/C27H24BrN3O2/c1-3-30(4-2)27(32)33-25-14-13-24-22(26(25)20-11-9-19(17-29)10-12-20)15-16-31(24)18-21-7-5-6-8-23(21)28/h5-16H,3-4,18H2,1-2H3
InChIKeyYSOMBPPYJMSFJP-UHFFFAOYSA-N
XLogP6.83
TPSA58.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.41
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-[(2-bromophenyl)methyl]-4-(4-cyanophenyl)indol-5-yl] N,N-diethylcarbamate?
The IUPAC name of [1-[(2-bromophenyl)methyl]-4-(4-cyanophenyl)indol-5-yl] N,N-diethylcarbamate (CID 46102020) is [1-[(2-bromophenyl)methyl]-4-(4-cyanophenyl)indol-5-yl] N,N-diethylcarbamate.
What is the SMILES notation for [1-[(2-bromophenyl)methyl]-4-(4-cyanophenyl)indol-5-yl] N,N-diethylcarbamate?
The canonical SMILES for [1-[(2-bromophenyl)methyl]-4-(4-cyanophenyl)indol-5-yl] N,N-diethylcarbamate is CCN(CC)C(=O)Oc1ccc2c(ccn2Cc2ccccc2Br)c1-c1ccc(C#N)cc1.
What is the InChIKey of [1-[(2-bromophenyl)methyl]-4-(4-cyanophenyl)indol-5-yl] N,N-diethylcarbamate?
The InChIKey is YSOMBPPYJMSFJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24BrN3O2/c1-3-30(4-2)27(32)33-25-14-13-24-22(26(25)20-11-9-19(17-29)10-12-20)15-16-31(24)18-21-7-5-6-8-23(21)28/h5-16H,3-4,18H2,1-2H3.
What are the key properties of [1-[(2-bromophenyl)methyl]-4-(4-cyanophenyl)indol-5-yl] N,N-diethylcarbamate?
[1-[(2-bromophenyl)methyl]-4-(4-cyanophenyl)indol-5-yl] N,N-diethylcarbamate has a molecular weight of 502.41 g/mol, XLogP of 6.83, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-bromophenyl)methyl]-4-(4-cyanophenyl)indol-5-yl] N,N-diethylcarbamate is sourced from PubChem (CID 46102020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).