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

C27H23F4N3O3 — CID 46086113

IUPAC[1-[(4-fluorophenyl)methyl]-4-[(2,3,4-trifluorobenzoyl)amino]indol-5-yl] N,N-diethylcarbamate
SMILESCCN(CC)C(=O)Oc1ccc2c(ccn2Cc2ccc(F)cc2)c1NC(=O)c1ccc(F)c(F)c1F
InChIInChI=1S/C27H23F4N3O3/c1-3-33(4-2)27(36)37-22-12-11-21-18(13-14-34(21)15-16-5-7-17(28)8-6-16)25(22)32-26(35)19-9-10-20(29)24(31)23(19)30/h5-14H,3-4,15H2,1-2H3,(H,32,35)
InChIKeyMVTUBUXCVKAFEY-UHFFFAOYSA-N
MW513.49 g/mol
LogP6.34
Rot. Bonds7

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

[1-[(4-fluorophenyl)methyl]-4-[(2,3,4-trifluorobenzoyl)amino]indol-5-yl] N,N-diethylcarbamate (PubChem CID 46086113) has the molecular formula C27H23F4N3O3 and a molecular weight of 513.49 g/mol. Its IUPAC name is [1-[(4-fluorophenyl)methyl]-4-[(2,3,4-trifluorobenzoyl)amino]indol-5-yl] N,N-diethylcarbamate.

Molecular Properties

Compound Name[1-[(4-fluorophenyl)methyl]-4-[(2,3,4-trifluorobenzoyl)amino]indol-5-yl] N,N-diethylcarbamate
PubChem CID46086113
Molecular FormulaC27H23F4N3O3
Molecular Weight513.49 g/mol
Exact Mass513.17
IUPAC Name[1-[(4-fluorophenyl)methyl]-4-[(2,3,4-trifluorobenzoyl)amino]indol-5-yl] N,N-diethylcarbamate
SMILESCCN(CC)C(=O)Oc1ccc2c(ccn2Cc2ccc(F)cc2)c1NC(=O)c1ccc(F)c(F)c1F
InChIInChI=1S/C27H23F4N3O3/c1-3-33(4-2)27(36)37-22-12-11-21-18(13-14-34(21)15-16-5-7-17(28)8-6-16)25(22)32-26(35)19-9-10-20(29)24(31)23(19)30/h5-14H,3-4,15H2,1-2H3,(H,32,35)
InChIKeyMVTUBUXCVKAFEY-UHFFFAOYSA-N
XLogP6.34
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.49
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[(4-fluorophenyl)methyl]-4-[(2,3,4-trifluorobenzoyl)amino]indol-5-yl] N,N-diethylcarbamate?
The IUPAC name of [1-[(4-fluorophenyl)methyl]-4-[(2,3,4-trifluorobenzoyl)amino]indol-5-yl] N,N-diethylcarbamate (CID 46086113) is [1-[(4-fluorophenyl)methyl]-4-[(2,3,4-trifluorobenzoyl)amino]indol-5-yl] N,N-diethylcarbamate.
What is the SMILES notation for [1-[(4-fluorophenyl)methyl]-4-[(2,3,4-trifluorobenzoyl)amino]indol-5-yl] N,N-diethylcarbamate?
The canonical SMILES for [1-[(4-fluorophenyl)methyl]-4-[(2,3,4-trifluorobenzoyl)amino]indol-5-yl] N,N-diethylcarbamate is CCN(CC)C(=O)Oc1ccc2c(ccn2Cc2ccc(F)cc2)c1NC(=O)c1ccc(F)c(F)c1F.
What is the InChIKey of [1-[(4-fluorophenyl)methyl]-4-[(2,3,4-trifluorobenzoyl)amino]indol-5-yl] N,N-diethylcarbamate?
The InChIKey is MVTUBUXCVKAFEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F4N3O3/c1-3-33(4-2)27(36)37-22-12-11-21-18(13-14-34(21)15-16-5-7-17(28)8-6-16)25(22)32-26(35)19-9-10-20(29)24(31)23(19)30/h5-14H,3-4,15H2,1-2H3,(H,32,35).
What are the key properties of [1-[(4-fluorophenyl)methyl]-4-[(2,3,4-trifluorobenzoyl)amino]indol-5-yl] N,N-diethylcarbamate?
[1-[(4-fluorophenyl)methyl]-4-[(2,3,4-trifluorobenzoyl)amino]indol-5-yl] N,N-diethylcarbamate has a molecular weight of 513.49 g/mol, XLogP of 6.34, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-fluorophenyl)methyl]-4-[(2,3,4-trifluorobenzoyl)amino]indol-5-yl] N,N-diethylcarbamate is sourced from PubChem (CID 46086113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).