[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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).