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

C28H27F2N3O3 — CID 46086151

IUPAC[4-[[2-(4-fluorophenyl)acetyl]amino]-1-[(4-fluorophenyl)methyl]indol-5-yl] N,N-diethylcarbamate
SMILESCCN(CC)C(=O)Oc1ccc2c(ccn2Cc2ccc(F)cc2)c1NC(=O)Cc1ccc(F)cc1
InChIInChI=1S/C28H27F2N3O3/c1-3-32(4-2)28(35)36-25-14-13-24-23(15-16-33(24)18-20-7-11-22(30)12-8-20)27(25)31-26(34)17-19-5-9-21(29)10-6-19/h5-16H,3-4,17-18H2,1-2H3,(H,31,34)
InChIKeyDKQICQRYBGMFOW-UHFFFAOYSA-N
MW491.54 g/mol
LogP5.99
Rot. Bonds8

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

[4-[[2-(4-fluorophenyl)acetyl]amino]-1-[(4-fluorophenyl)methyl]indol-5-yl] N,N-diethylcarbamate (PubChem CID 46086151) has the molecular formula C28H27F2N3O3 and a molecular weight of 491.54 g/mol. Its IUPAC name is [4-[[2-(4-fluorophenyl)acetyl]amino]-1-[(4-fluorophenyl)methyl]indol-5-yl] N,N-diethylcarbamate.

Molecular Properties

Compound Name[4-[[2-(4-fluorophenyl)acetyl]amino]-1-[(4-fluorophenyl)methyl]indol-5-yl] N,N-diethylcarbamate
PubChem CID46086151
Molecular FormulaC28H27F2N3O3
Molecular Weight491.54 g/mol
Exact Mass491.20
IUPAC Name[4-[[2-(4-fluorophenyl)acetyl]amino]-1-[(4-fluorophenyl)methyl]indol-5-yl] N,N-diethylcarbamate
SMILESCCN(CC)C(=O)Oc1ccc2c(ccn2Cc2ccc(F)cc2)c1NC(=O)Cc1ccc(F)cc1
InChIInChI=1S/C28H27F2N3O3/c1-3-32(4-2)28(35)36-25-14-13-24-23(15-16-33(24)18-20-7-11-22(30)12-8-20)27(25)31-26(34)17-19-5-9-21(29)10-6-19/h5-16H,3-4,17-18H2,1-2H3,(H,31,34)
InChIKeyDKQICQRYBGMFOW-UHFFFAOYSA-N
XLogP5.99
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.54
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[[2-(4-fluorophenyl)acetyl]amino]-1-[(4-fluorophenyl)methyl]indol-5-yl] N,N-diethylcarbamate?
The IUPAC name of [4-[[2-(4-fluorophenyl)acetyl]amino]-1-[(4-fluorophenyl)methyl]indol-5-yl] N,N-diethylcarbamate (CID 46086151) is [4-[[2-(4-fluorophenyl)acetyl]amino]-1-[(4-fluorophenyl)methyl]indol-5-yl] N,N-diethylcarbamate.
What is the SMILES notation for [4-[[2-(4-fluorophenyl)acetyl]amino]-1-[(4-fluorophenyl)methyl]indol-5-yl] N,N-diethylcarbamate?
The canonical SMILES for [4-[[2-(4-fluorophenyl)acetyl]amino]-1-[(4-fluorophenyl)methyl]indol-5-yl] N,N-diethylcarbamate is CCN(CC)C(=O)Oc1ccc2c(ccn2Cc2ccc(F)cc2)c1NC(=O)Cc1ccc(F)cc1.
What is the InChIKey of [4-[[2-(4-fluorophenyl)acetyl]amino]-1-[(4-fluorophenyl)methyl]indol-5-yl] N,N-diethylcarbamate?
The InChIKey is DKQICQRYBGMFOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F2N3O3/c1-3-32(4-2)28(35)36-25-14-13-24-23(15-16-33(24)18-20-7-11-22(30)12-8-20)27(25)31-26(34)17-19-5-9-21(29)10-6-19/h5-16H,3-4,17-18H2,1-2H3,(H,31,34).
What are the key properties of [4-[[2-(4-fluorophenyl)acetyl]amino]-1-[(4-fluorophenyl)methyl]indol-5-yl] N,N-diethylcarbamate?
[4-[[2-(4-fluorophenyl)acetyl]amino]-1-[(4-fluorophenyl)methyl]indol-5-yl] N,N-diethylcarbamate has a molecular weight of 491.54 g/mol, XLogP of 5.99, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-(4-fluorophenyl)acetyl]amino]-1-[(4-fluorophenyl)methyl]indol-5-yl] N,N-diethylcarbamate is sourced from PubChem (CID 46086151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).