2-[(2,4-dichlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-methylpropanamide

C24H21Cl2N3O3 — CID 132943303

IUPAC2-[(2,4-dichlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-methylpropanamide
SMILESCNC(=O)C(C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN1C(=O)c2cccc3cccc1c23
InChIInChI=1S/C24H21Cl2N3O3/c1-14(23(31)27-2)28(12-16-9-10-17(25)11-19(16)26)21(30)13-29-20-8-4-6-15-5-3-7-18(22(15)20)24(29)32/h3-11,14H,12-13H2,1-2H3,(H,27,31)
InChIKeyOTWPIYFPVOFRNG-UHFFFAOYSA-N
MW470.36 g/mol
LogP4.27
Rot. Bonds6

About 2-[(2,4-dichlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-methylpropanamide

2-[(2,4-dichlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-methylpropanamide (PubChem CID 132943303) has the molecular formula C24H21Cl2N3O3 and a molecular weight of 470.36 g/mol. Its IUPAC name is 2-[(2,4-dichlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-methylpropanamide.

Molecular Properties

Compound Name2-[(2,4-dichlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-methylpropanamide
PubChem CID132943303
Molecular FormulaC24H21Cl2N3O3
Molecular Weight470.36 g/mol
Exact Mass469.10
IUPAC Name2-[(2,4-dichlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-methylpropanamide
SMILESCNC(=O)C(C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN1C(=O)c2cccc3cccc1c23
InChIInChI=1S/C24H21Cl2N3O3/c1-14(23(31)27-2)28(12-16-9-10-17(25)11-19(16)26)21(30)13-29-20-8-4-6-15-5-3-7-18(22(15)20)24(29)32/h3-11,14H,12-13H2,1-2H3,(H,27,31)
InChIKeyOTWPIYFPVOFRNG-UHFFFAOYSA-N
XLogP4.27
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.36
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2,4-dichlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-propylpropanamide
CID 132679756
2-[(3-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-methylpropanamide
CID 132611195
N-methyl-2-[(2-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide
CID 132664851
(2S)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]butanamide
CID 100572896
2-[(2-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 132724461
N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide
CID 132724467
(2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide
CID 100554071
N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide
CID 100582238
N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide
CID 132629701
2-[(3-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 133204995
(2R)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide
CID 100554651
N-[(4-chlorophenyl)methyl]-N-[1-(methylamino)-1-oxopropan-2-yl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide
CID 132676540

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dichlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-methylpropanamide?
The IUPAC name of 2-[(2,4-dichlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-methylpropanamide (CID 132943303) is 2-[(2,4-dichlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-methylpropanamide.
What is the SMILES notation for 2-[(2,4-dichlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-methylpropanamide?
The canonical SMILES for 2-[(2,4-dichlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-methylpropanamide is CNC(=O)C(C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN1C(=O)c2cccc3cccc1c23.
What is the InChIKey of 2-[(2,4-dichlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-methylpropanamide?
The InChIKey is OTWPIYFPVOFRNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2N3O3/c1-14(23(31)27-2)28(12-16-9-10-17(25)11-19(16)26)21(30)13-29-20-8-4-6-15-5-3-7-18(22(15)20)24(29)32/h3-11,14H,12-13H2,1-2H3,(H,27,31).
What are the key properties of 2-[(2,4-dichlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-methylpropanamide?
2-[(2,4-dichlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-methylpropanamide has a molecular weight of 470.36 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dichlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-methylpropanamide is sourced from PubChem (CID 132943303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).