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

C23H25Cl2N3O3 — CID 92770922

IUPAC[1-[(2-chlorophenyl)methyl]-4-[[(2S)-2-chloropropanoyl]amino]indol-5-yl] N,N-diethylcarbamate
SMILESCCN(CC)C(=O)Oc1ccc2c(ccn2Cc2ccccc2Cl)c1NC(=O)[C@H](C)Cl
InChIInChI=1S/C23H25Cl2N3O3/c1-4-27(5-2)23(30)31-20-11-10-19-17(21(20)26-22(29)15(3)24)12-13-28(19)14-16-8-6-7-9-18(16)25/h6-13,15H,4-5,14H2,1-3H3,(H,26,29)/t15-/m0/s1
InChIKeyDZFARPRIGUPPDM-HNNXBMFYSA-N
MW462.38 g/mol
LogP5.75
Rot. Bonds7

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

[1-[(2-chlorophenyl)methyl]-4-[[(2S)-2-chloropropanoyl]amino]indol-5-yl] N,N-diethylcarbamate (PubChem CID 92770922) has the molecular formula C23H25Cl2N3O3 and a molecular weight of 462.38 g/mol. Its IUPAC name is [1-[(2-chlorophenyl)methyl]-4-[[(2S)-2-chloropropanoyl]amino]indol-5-yl] N,N-diethylcarbamate.

Molecular Properties

Compound Name[1-[(2-chlorophenyl)methyl]-4-[[(2S)-2-chloropropanoyl]amino]indol-5-yl] N,N-diethylcarbamate
PubChem CID92770922
Molecular FormulaC23H25Cl2N3O3
Molecular Weight462.38 g/mol
Exact Mass461.13
IUPAC Name[1-[(2-chlorophenyl)methyl]-4-[[(2S)-2-chloropropanoyl]amino]indol-5-yl] N,N-diethylcarbamate
SMILESCCN(CC)C(=O)Oc1ccc2c(ccn2Cc2ccccc2Cl)c1NC(=O)[C@H](C)Cl
InChIInChI=1S/C23H25Cl2N3O3/c1-4-27(5-2)23(30)31-20-11-10-19-17(21(20)26-22(29)15(3)24)12-13-28(19)14-16-8-6-7-9-18(16)25/h6-13,15H,4-5,14H2,1-3H3,(H,26,29)/t15-/m0/s1
InChIKeyDZFARPRIGUPPDM-HNNXBMFYSA-N
XLogP5.75
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.38
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(2-chloropropanoylamino)-1-[(3-fluorophenyl)methyl]indol-5-yl] N,N-diethylcarbamate
CID 46086039
[1-[(2-chlorophenyl)methyl]-4-[(3-fluorobenzoyl)amino]indol-5-yl] N,N-diethylcarbamate
CID 46086100
[1-[(2-chlorophenyl)methyl]-4-[[2-fluoro-6-(trifluoromethyl)benzoyl]amino]indol-5-yl] N,N-diethylcarbamate
CID 46086019
[1-benzyl-4-[[(2R)-2-ethylhexanoyl]amino]indol-5-yl] N,N-diethylcarbamate
CID 92770629
[4-[(2,6-dichlorobenzoyl)amino]-1-[(4-methylphenyl)methyl]indol-5-yl] N,N-diethylcarbamate
CID 46086034
[4-[[2-(4-fluorophenyl)acetyl]amino]-1-[(4-fluorophenyl)methyl]indol-5-yl] N,N-diethylcarbamate
CID 46086151
[4-[(2,4-difluorobenzoyl)amino]-1-[(2-fluorophenyl)methyl]indol-5-yl] N,N-diethylcarbamate
CID 46086201
[1-[(4-chlorophenyl)methyl]-4-[(3,4-dimethoxybenzoyl)amino]indol-5-yl] N,N-diethylcarbamate
CID 46086160
[4-[(6-chloro-2-fluoro-3-methylbenzoyl)amino]-1-[(3-methylphenyl)methyl]indol-5-yl] N,N-diethylcarbamate
CID 46089412
[1-[(2,5-dichlorophenyl)methyl]-4-(4-fluorophenyl)indol-5-yl] N,N-diethylcarbamate
CID 46101275
[4-(3-chloro-4-fluorophenyl)-1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]indol-5-yl] N,N-diethylcarbamate
CID 46085711
[1-[(4-fluorophenyl)methyl]-4-[(2,3,4-trifluorobenzoyl)amino]indol-5-yl] N,N-diethylcarbamate
CID 46086113

Frequently Asked Questions

What is the IUPAC name of [1-[(2-chlorophenyl)methyl]-4-[[(2S)-2-chloropropanoyl]amino]indol-5-yl] N,N-diethylcarbamate?
The IUPAC name of [1-[(2-chlorophenyl)methyl]-4-[[(2S)-2-chloropropanoyl]amino]indol-5-yl] N,N-diethylcarbamate (CID 92770922) is [1-[(2-chlorophenyl)methyl]-4-[[(2S)-2-chloropropanoyl]amino]indol-5-yl] N,N-diethylcarbamate.
What is the SMILES notation for [1-[(2-chlorophenyl)methyl]-4-[[(2S)-2-chloropropanoyl]amino]indol-5-yl] N,N-diethylcarbamate?
The canonical SMILES for [1-[(2-chlorophenyl)methyl]-4-[[(2S)-2-chloropropanoyl]amino]indol-5-yl] N,N-diethylcarbamate is CCN(CC)C(=O)Oc1ccc2c(ccn2Cc2ccccc2Cl)c1NC(=O)[C@H](C)Cl.
What is the InChIKey of [1-[(2-chlorophenyl)methyl]-4-[[(2S)-2-chloropropanoyl]amino]indol-5-yl] N,N-diethylcarbamate?
The InChIKey is DZFARPRIGUPPDM-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H25Cl2N3O3/c1-4-27(5-2)23(30)31-20-11-10-19-17(21(20)26-22(29)15(3)24)12-13-28(19)14-16-8-6-7-9-18(16)25/h6-13,15H,4-5,14H2,1-3H3,(H,26,29)/t15-/m0/s1.
What are the key properties of [1-[(2-chlorophenyl)methyl]-4-[[(2S)-2-chloropropanoyl]amino]indol-5-yl] N,N-diethylcarbamate?
[1-[(2-chlorophenyl)methyl]-4-[[(2S)-2-chloropropanoyl]amino]indol-5-yl] N,N-diethylcarbamate has a molecular weight of 462.38 g/mol, XLogP of 5.75, 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-[[(2S)-2-chloropropanoyl]amino]indol-5-yl] N,N-diethylcarbamate is sourced from PubChem (CID 92770922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).