[4-[(2,6-dichlorobenzoyl)amino]-1-[(4-methylphenyl)methyl]indol-5-yl] N,N-diethylcarbamate

C28H27Cl2N3O3 — CID 46086034

IUPAC[4-[(2,6-dichlorobenzoyl)amino]-1-[(4-methylphenyl)methyl]indol-5-yl] N,N-diethylcarbamate
SMILESCCN(CC)C(=O)Oc1ccc2c(ccn2Cc2ccc(C)cc2)c1NC(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C28H27Cl2N3O3/c1-4-32(5-2)28(35)36-24-14-13-23-20(15-16-33(23)17-19-11-9-18(3)10-12-19)26(24)31-27(34)25-21(29)7-6-8-22(25)30/h6-16H,4-5,17H2,1-3H3,(H,31,34)
InChIKeyUUJJCICPFLZYNA-UHFFFAOYSA-N
MW524.45 g/mol
LogP7.40
Rot. Bonds7

About [4-[(2,6-dichlorobenzoyl)amino]-1-[(4-methylphenyl)methyl]indol-5-yl] N,N-diethylcarbamate

[4-[(2,6-dichlorobenzoyl)amino]-1-[(4-methylphenyl)methyl]indol-5-yl] N,N-diethylcarbamate (PubChem CID 46086034) has the molecular formula C28H27Cl2N3O3 and a molecular weight of 524.45 g/mol. Its IUPAC name is [4-[(2,6-dichlorobenzoyl)amino]-1-[(4-methylphenyl)methyl]indol-5-yl] N,N-diethylcarbamate.

Molecular Properties

Compound Name[4-[(2,6-dichlorobenzoyl)amino]-1-[(4-methylphenyl)methyl]indol-5-yl] N,N-diethylcarbamate
PubChem CID46086034
Molecular FormulaC28H27Cl2N3O3
Molecular Weight524.45 g/mol
Exact Mass523.14
IUPAC Name[4-[(2,6-dichlorobenzoyl)amino]-1-[(4-methylphenyl)methyl]indol-5-yl] N,N-diethylcarbamate
SMILESCCN(CC)C(=O)Oc1ccc2c(ccn2Cc2ccc(C)cc2)c1NC(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C28H27Cl2N3O3/c1-4-32(5-2)28(35)36-24-14-13-23-20(15-16-33(23)17-19-11-9-18(3)10-12-19)26(24)31-27(34)25-21(29)7-6-8-22(25)30/h6-16H,4-5,17H2,1-3H3,(H,31,34)
InChIKeyUUJJCICPFLZYNA-UHFFFAOYSA-N
XLogP7.40
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.45
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[(6-chloro-2-fluoro-3-methylbenzoyl)amino]-1-[(3-methylphenyl)methyl]indol-5-yl] N,N-diethylcarbamate
CID 46089412
[1-[(2-chlorophenyl)methyl]-4-[[2-fluoro-6-(trifluoromethyl)benzoyl]amino]indol-5-yl] N,N-diethylcarbamate
CID 46086019
[1-[(4-chlorophenyl)methyl]-4-[(3,4-dimethoxybenzoyl)amino]indol-5-yl] N,N-diethylcarbamate
CID 46086160
[4-[[2-(4-fluorophenyl)acetyl]amino]-1-[(4-fluorophenyl)methyl]indol-5-yl] N,N-diethylcarbamate
CID 46086151
[1-[(2-chlorophenyl)methyl]-4-[(3-fluorobenzoyl)amino]indol-5-yl] N,N-diethylcarbamate
CID 46086100
[1-[(2-chlorophenyl)methyl]-4-[[(2S)-2-chloropropanoyl]amino]indol-5-yl] N,N-diethylcarbamate
CID 92770922
[1-[(4-fluorophenyl)methyl]-4-[(2,3,4-trifluorobenzoyl)amino]indol-5-yl] N,N-diethylcarbamate
CID 46086113
[4-[(3,4-dimethoxybenzoyl)amino]-1-[(4-fluorophenyl)methyl]indol-5-yl] N,N-diethylcarbamate
CID 46086150
[4-(2-chloropropanoylamino)-1-[(3-fluorophenyl)methyl]indol-5-yl] N,N-diethylcarbamate
CID 46086039
[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
[1-benzyl-4-[[(2R)-2-ethylhexanoyl]amino]indol-5-yl] N,N-diethylcarbamate
CID 92770629

Frequently Asked Questions

What is the IUPAC name of [4-[(2,6-dichlorobenzoyl)amino]-1-[(4-methylphenyl)methyl]indol-5-yl] N,N-diethylcarbamate?
The IUPAC name of [4-[(2,6-dichlorobenzoyl)amino]-1-[(4-methylphenyl)methyl]indol-5-yl] N,N-diethylcarbamate (CID 46086034) is [4-[(2,6-dichlorobenzoyl)amino]-1-[(4-methylphenyl)methyl]indol-5-yl] N,N-diethylcarbamate.
What is the SMILES notation for [4-[(2,6-dichlorobenzoyl)amino]-1-[(4-methylphenyl)methyl]indol-5-yl] N,N-diethylcarbamate?
The canonical SMILES for [4-[(2,6-dichlorobenzoyl)amino]-1-[(4-methylphenyl)methyl]indol-5-yl] N,N-diethylcarbamate is CCN(CC)C(=O)Oc1ccc2c(ccn2Cc2ccc(C)cc2)c1NC(=O)c1c(Cl)cccc1Cl.
What is the InChIKey of [4-[(2,6-dichlorobenzoyl)amino]-1-[(4-methylphenyl)methyl]indol-5-yl] N,N-diethylcarbamate?
The InChIKey is UUJJCICPFLZYNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27Cl2N3O3/c1-4-32(5-2)28(35)36-24-14-13-23-20(15-16-33(23)17-19-11-9-18(3)10-12-19)26(24)31-27(34)25-21(29)7-6-8-22(25)30/h6-16H,4-5,17H2,1-3H3,(H,31,34).
What are the key properties of [4-[(2,6-dichlorobenzoyl)amino]-1-[(4-methylphenyl)methyl]indol-5-yl] N,N-diethylcarbamate?
[4-[(2,6-dichlorobenzoyl)amino]-1-[(4-methylphenyl)methyl]indol-5-yl] N,N-diethylcarbamate has a molecular weight of 524.45 g/mol, XLogP of 7.40, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2,6-dichlorobenzoyl)amino]-1-[(4-methylphenyl)methyl]indol-5-yl] N,N-diethylcarbamate is sourced from PubChem (CID 46086034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).