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

C27H24F3N3O3 — CID 46086201

IUPAC[4-[(2,4-difluorobenzoyl)amino]-1-[(2-fluorophenyl)methyl]indol-5-yl] N,N-diethylcarbamate
SMILESCCN(CC)C(=O)Oc1ccc2c(ccn2Cc2ccccc2F)c1NC(=O)c1ccc(F)cc1F
InChIInChI=1S/C27H24F3N3O3/c1-3-32(4-2)27(35)36-24-12-11-23-20(13-14-33(23)16-17-7-5-6-8-21(17)29)25(24)31-26(34)19-10-9-18(28)15-22(19)30/h5-15H,3-4,16H2,1-2H3,(H,31,34)
InChIKeyNDLBWFSSZKVUHA-UHFFFAOYSA-N
MW495.50 g/mol
LogP6.20
Rot. Bonds7

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

[4-[(2,4-difluorobenzoyl)amino]-1-[(2-fluorophenyl)methyl]indol-5-yl] N,N-diethylcarbamate (PubChem CID 46086201) has the molecular formula C27H24F3N3O3 and a molecular weight of 495.50 g/mol. Its IUPAC name is [4-[(2,4-difluorobenzoyl)amino]-1-[(2-fluorophenyl)methyl]indol-5-yl] N,N-diethylcarbamate.

Molecular Properties

Compound Name[4-[(2,4-difluorobenzoyl)amino]-1-[(2-fluorophenyl)methyl]indol-5-yl] N,N-diethylcarbamate
PubChem CID46086201
Molecular FormulaC27H24F3N3O3
Molecular Weight495.50 g/mol
Exact Mass495.18
IUPAC Name[4-[(2,4-difluorobenzoyl)amino]-1-[(2-fluorophenyl)methyl]indol-5-yl] N,N-diethylcarbamate
SMILESCCN(CC)C(=O)Oc1ccc2c(ccn2Cc2ccccc2F)c1NC(=O)c1ccc(F)cc1F
InChIInChI=1S/C27H24F3N3O3/c1-3-32(4-2)27(35)36-24-12-11-23-20(13-14-33(23)16-17-7-5-6-8-21(17)29)25(24)31-26(34)19-10-9-18(28)15-22(19)30/h5-15H,3-4,16H2,1-2H3,(H,31,34)
InChIKeyNDLBWFSSZKVUHA-UHFFFAOYSA-N
XLogP6.20
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.50
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[(2,4-difluorobenzoyl)amino]-1-[(2-fluorophenyl)methyl]indol-5-yl] N,N-diethylcarbamate?
The IUPAC name of [4-[(2,4-difluorobenzoyl)amino]-1-[(2-fluorophenyl)methyl]indol-5-yl] N,N-diethylcarbamate (CID 46086201) is [4-[(2,4-difluorobenzoyl)amino]-1-[(2-fluorophenyl)methyl]indol-5-yl] N,N-diethylcarbamate.
What is the SMILES notation for [4-[(2,4-difluorobenzoyl)amino]-1-[(2-fluorophenyl)methyl]indol-5-yl] N,N-diethylcarbamate?
The canonical SMILES for [4-[(2,4-difluorobenzoyl)amino]-1-[(2-fluorophenyl)methyl]indol-5-yl] N,N-diethylcarbamate is CCN(CC)C(=O)Oc1ccc2c(ccn2Cc2ccccc2F)c1NC(=O)c1ccc(F)cc1F.
What is the InChIKey of [4-[(2,4-difluorobenzoyl)amino]-1-[(2-fluorophenyl)methyl]indol-5-yl] N,N-diethylcarbamate?
The InChIKey is NDLBWFSSZKVUHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N3O3/c1-3-32(4-2)27(35)36-24-12-11-23-20(13-14-33(23)16-17-7-5-6-8-21(17)29)25(24)31-26(34)19-10-9-18(28)15-22(19)30/h5-15H,3-4,16H2,1-2H3,(H,31,34).
What are the key properties of [4-[(2,4-difluorobenzoyl)amino]-1-[(2-fluorophenyl)methyl]indol-5-yl] N,N-diethylcarbamate?
[4-[(2,4-difluorobenzoyl)amino]-1-[(2-fluorophenyl)methyl]indol-5-yl] N,N-diethylcarbamate has a molecular weight of 495.50 g/mol, XLogP of 6.20, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2,4-difluorobenzoyl)amino]-1-[(2-fluorophenyl)methyl]indol-5-yl] N,N-diethylcarbamate is sourced from PubChem (CID 46086201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).