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

C27H25ClFN3O3 — CID 46086100

IUPAC[1-[(2-chlorophenyl)methyl]-4-[(3-fluorobenzoyl)amino]indol-5-yl] N,N-diethylcarbamate
SMILESCCN(CC)C(=O)Oc1ccc2c(ccn2Cc2ccccc2Cl)c1NC(=O)c1cccc(F)c1
InChIInChI=1S/C27H25ClFN3O3/c1-3-31(4-2)27(34)35-24-13-12-23-21(14-15-32(23)17-19-8-5-6-11-22(19)28)25(24)30-26(33)18-9-7-10-20(29)16-18/h5-16H,3-4,17H2,1-2H3,(H,30,33)
InChIKeyXZBFNYYWNLHKMR-UHFFFAOYSA-N
MW493.97 g/mol
LogP6.57
Rot. Bonds7

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

[1-[(2-chlorophenyl)methyl]-4-[(3-fluorobenzoyl)amino]indol-5-yl] N,N-diethylcarbamate (PubChem CID 46086100) has the molecular formula C27H25ClFN3O3 and a molecular weight of 493.97 g/mol. Its IUPAC name is [1-[(2-chlorophenyl)methyl]-4-[(3-fluorobenzoyl)amino]indol-5-yl] N,N-diethylcarbamate.

Molecular Properties

Compound Name[1-[(2-chlorophenyl)methyl]-4-[(3-fluorobenzoyl)amino]indol-5-yl] N,N-diethylcarbamate
PubChem CID46086100
Molecular FormulaC27H25ClFN3O3
Molecular Weight493.97 g/mol
Exact Mass493.16
IUPAC Name[1-[(2-chlorophenyl)methyl]-4-[(3-fluorobenzoyl)amino]indol-5-yl] N,N-diethylcarbamate
SMILESCCN(CC)C(=O)Oc1ccc2c(ccn2Cc2ccccc2Cl)c1NC(=O)c1cccc(F)c1
InChIInChI=1S/C27H25ClFN3O3/c1-3-31(4-2)27(34)35-24-13-12-23-21(14-15-32(23)17-19-8-5-6-11-22(19)28)25(24)30-26(33)18-9-7-10-20(29)16-18/h5-16H,3-4,17H2,1-2H3,(H,30,33)
InChIKeyXZBFNYYWNLHKMR-UHFFFAOYSA-N
XLogP6.57
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.97
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-[(2-chlorophenyl)methyl]-4-[[2-fluoro-6-(trifluoromethyl)benzoyl]amino]indol-5-yl] N,N-diethylcarbamate
CID 46086019
[1-[(2-chlorophenyl)methyl]-4-[[(2S)-2-chloropropanoyl]amino]indol-5-yl] N,N-diethylcarbamate
CID 92770922
[4-[(2,4-difluorobenzoyl)amino]-1-[(2-fluorophenyl)methyl]indol-5-yl] N,N-diethylcarbamate
CID 46086201
[1-[(3-fluorophenyl)methyl]-4-[(3,4,5-trimethoxybenzoyl)amino]indol-5-yl] N,N-diethylcarbamate
CID 46086041
[1-[(3-fluorophenyl)methyl]-4-[[3-fluoro-4-(trifluoromethyl)benzoyl]amino]indol-5-yl] N,N-diethylcarbamate
CID 46086123
[4-(2-chloropropanoylamino)-1-[(3-fluorophenyl)methyl]indol-5-yl] N,N-diethylcarbamate
CID 46086039
[4-[(3,4-dimethoxybenzoyl)amino]-1-[(4-fluorophenyl)methyl]indol-5-yl] N,N-diethylcarbamate
CID 46086150
[4-[[2-(4-fluorophenyl)acetyl]amino]-1-[(4-fluorophenyl)methyl]indol-5-yl] N,N-diethylcarbamate
CID 46086151
[4-[(6-chloro-2-fluoro-3-methylbenzoyl)amino]-1-[(3-methylphenyl)methyl]indol-5-yl] N,N-diethylcarbamate
CID 46089412
[1-[(4-fluorophenyl)methyl]-4-[(2,3,4-trifluorobenzoyl)amino]indol-5-yl] N,N-diethylcarbamate
CID 46086113
[1-[(2,5-dichlorophenyl)methyl]-4-(4-fluorophenyl)indol-5-yl] N,N-diethylcarbamate
CID 46101275
[1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-4-(4-fluorophenyl)indol-5-yl] N,N-diethylcarbamate
CID 46085463

Frequently Asked Questions

What is the IUPAC name of [1-[(2-chlorophenyl)methyl]-4-[(3-fluorobenzoyl)amino]indol-5-yl] N,N-diethylcarbamate?
The IUPAC name of [1-[(2-chlorophenyl)methyl]-4-[(3-fluorobenzoyl)amino]indol-5-yl] N,N-diethylcarbamate (CID 46086100) is [1-[(2-chlorophenyl)methyl]-4-[(3-fluorobenzoyl)amino]indol-5-yl] N,N-diethylcarbamate.
What is the SMILES notation for [1-[(2-chlorophenyl)methyl]-4-[(3-fluorobenzoyl)amino]indol-5-yl] N,N-diethylcarbamate?
The canonical SMILES for [1-[(2-chlorophenyl)methyl]-4-[(3-fluorobenzoyl)amino]indol-5-yl] N,N-diethylcarbamate is CCN(CC)C(=O)Oc1ccc2c(ccn2Cc2ccccc2Cl)c1NC(=O)c1cccc(F)c1.
What is the InChIKey of [1-[(2-chlorophenyl)methyl]-4-[(3-fluorobenzoyl)amino]indol-5-yl] N,N-diethylcarbamate?
The InChIKey is XZBFNYYWNLHKMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClFN3O3/c1-3-31(4-2)27(34)35-24-13-12-23-21(14-15-32(23)17-19-8-5-6-11-22(19)28)25(24)30-26(33)18-9-7-10-20(29)16-18/h5-16H,3-4,17H2,1-2H3,(H,30,33).
What are the key properties of [1-[(2-chlorophenyl)methyl]-4-[(3-fluorobenzoyl)amino]indol-5-yl] N,N-diethylcarbamate?
[1-[(2-chlorophenyl)methyl]-4-[(3-fluorobenzoyl)amino]indol-5-yl] N,N-diethylcarbamate has a molecular weight of 493.97 g/mol, XLogP of 6.57, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-chlorophenyl)methyl]-4-[(3-fluorobenzoyl)amino]indol-5-yl] N,N-diethylcarbamate is sourced from PubChem (CID 46086100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).