N-[2-[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]ethyl]-2-chlorobenzamide

C22H23ClN4O3 — CID 46442024

IUPACN-[2-[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]ethyl]-2-chlorobenzamide
SMILESCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NCCNC(=O)c1ccccc1Cl
InChIInChI=1S/C22H23ClN4O3/c1-14(28)27-20(12-15-13-26-19-9-5-3-6-16(15)19)22(30)25-11-10-24-21(29)17-7-2-4-8-18(17)23/h2-9,13,20,26H,10-12H2,1H3,(H,24,29)(H,25,30)(H,27,28)
InChIKeyAXMOQLQJMYENNV-UHFFFAOYSA-N
MW426.90 g/mol
LogP2.41
Rot. Bonds8

About N-[2-[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]ethyl]-2-chlorobenzamide

N-[2-[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]ethyl]-2-chlorobenzamide (PubChem CID 46442024) has the molecular formula C22H23ClN4O3 and a molecular weight of 426.90 g/mol. Its IUPAC name is N-[2-[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]ethyl]-2-chlorobenzamide.

Molecular Properties

Compound NameN-[2-[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]ethyl]-2-chlorobenzamide
PubChem CID46442024
Molecular FormulaC22H23ClN4O3
Molecular Weight426.90 g/mol
Exact Mass426.15
IUPAC NameN-[2-[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]ethyl]-2-chlorobenzamide
SMILESCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NCCNC(=O)c1ccccc1Cl
InChIInChI=1S/C22H23ClN4O3/c1-14(28)27-20(12-15-13-26-19-9-5-3-6-16(15)19)22(30)25-11-10-24-21(29)17-7-2-4-8-18(17)23/h2-9,13,20,26H,10-12H2,1H3,(H,24,29)(H,25,30)(H,27,28)
InChIKeyAXMOQLQJMYENNV-UHFFFAOYSA-N
XLogP2.41
TPSA103.09 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.90
LogP ≤ 52.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[1-(2-hydroxyethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]benzamide
CID 78783619
2-chloro-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(pentylamino)propan-2-yl]benzamide
CID 2099194
N-[1-(2-acetylhydrazinyl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-chlorobenzamide
CID 43011742
2-acetamido-N-[1-(2-chlorophenyl)ethyl]-3-(1H-indol-3-yl)propanamide
CID 51163488
(2R)-2-acetamido-N-[(2-fluorophenyl)methyl]-3-(1H-indol-3-yl)propanamide
CID 2206716
(2S)-2-acetamido-N-[(2,4-dichlorophenyl)methyl]-3-(1H-indol-3-yl)propanamide
CID 35806397
(2R)-2-[(2-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 2304951
(2S)-2-acetamido-3-(1H-indol-3-yl)-N-propan-2-ylpropanamide
CID 40720853
(2S)-2-acetamido-3-(1H-indol-3-yl)-N-[2-oxo-2-(propylamino)ethyl]propanamide
CID 35352621
2-acetamido-N-[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-(1H-indol-3-yl)propanamide
CID 42910705
2-chloro-N-[1-[(2,5-dimethylfuran-3-yl)methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]benzamide
CID 86951550
2-acetamido-3-(1H-indol-3-yl)-N-penta-3,4-dienylpropanamide
CID 166306258

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]ethyl]-2-chlorobenzamide?
The IUPAC name of N-[2-[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]ethyl]-2-chlorobenzamide (CID 46442024) is N-[2-[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]ethyl]-2-chlorobenzamide.
What is the SMILES notation for N-[2-[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]ethyl]-2-chlorobenzamide?
The canonical SMILES for N-[2-[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]ethyl]-2-chlorobenzamide is CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NCCNC(=O)c1ccccc1Cl.
What is the InChIKey of N-[2-[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]ethyl]-2-chlorobenzamide?
The InChIKey is AXMOQLQJMYENNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O3/c1-14(28)27-20(12-15-13-26-19-9-5-3-6-16(15)19)22(30)25-11-10-24-21(29)17-7-2-4-8-18(17)23/h2-9,13,20,26H,10-12H2,1H3,(H,24,29)(H,25,30)(H,27,28).
What are the key properties of N-[2-[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]ethyl]-2-chlorobenzamide?
N-[2-[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]ethyl]-2-chlorobenzamide has a molecular weight of 426.90 g/mol, XLogP of 2.41, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]ethyl]-2-chlorobenzamide is sourced from PubChem (CID 46442024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).