N-methyl-2-[(2-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide

C25H25N3O3 — CID 132664851

IUPACN-methyl-2-[(2-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide
SMILESCNC(=O)C(C)N(Cc1ccccc1C)C(=O)CN1C(=O)c2cccc3cccc1c23
InChIInChI=1S/C25H25N3O3/c1-16-8-4-5-9-19(16)14-27(17(2)24(30)26-3)22(29)15-28-21-13-7-11-18-10-6-12-20(23(18)21)25(28)31/h4-13,17H,14-15H2,1-3H3,(H,26,30)
InChIKeyKUYOJGFZTOKRGT-UHFFFAOYSA-N
MW415.49 g/mol
LogP3.27
Rot. Bonds6

About N-methyl-2-[(2-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide

N-methyl-2-[(2-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide (PubChem CID 132664851) has the molecular formula C25H25N3O3 and a molecular weight of 415.49 g/mol. Its IUPAC name is N-methyl-2-[(2-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide.

Molecular Properties

Compound NameN-methyl-2-[(2-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide
PubChem CID132664851
Molecular FormulaC25H25N3O3
Molecular Weight415.49 g/mol
Exact Mass415.19
IUPAC NameN-methyl-2-[(2-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide
SMILESCNC(=O)C(C)N(Cc1ccccc1C)C(=O)CN1C(=O)c2cccc3cccc1c23
InChIInChI=1S/C25H25N3O3/c1-16-8-4-5-9-19(16)14-27(17(2)24(30)26-3)22(29)15-28-21-13-7-11-18-10-6-12-20(23(18)21)25(28)31/h4-13,17H,14-15H2,1-3H3,(H,26,30)
InChIKeyKUYOJGFZTOKRGT-UHFFFAOYSA-N
XLogP3.27
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(2-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-propan-2-ylpropanamide
CID 100651550
(2R)-2-[(2-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-propan-2-ylpropanamide
CID 100651560
N-tert-butyl-2-[(2-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide
CID 132718953
N-[1-(methylamino)-1-oxopropan-2-yl]-N-[(2-methylphenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide
CID 132672904
2-[(2,4-dichlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-methylpropanamide
CID 132943303
2-[(3-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-methylpropanamide
CID 132611195
N-ethyl-2-[(2-fluorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide
CID 132611010
N-tert-butyl-2-[(2-fluorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide
CID 133145677
N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide
CID 132724467
2-[(2-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 132724461
N-cyclopentyl-2-[(2-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-3-phenylpropanamide
CID 133263854
(2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide
CID 100554071

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[(2-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide?
The IUPAC name of N-methyl-2-[(2-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide (CID 132664851) is N-methyl-2-[(2-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide.
What is the SMILES notation for N-methyl-2-[(2-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide?
The canonical SMILES for N-methyl-2-[(2-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide is CNC(=O)C(C)N(Cc1ccccc1C)C(=O)CN1C(=O)c2cccc3cccc1c23.
What is the InChIKey of N-methyl-2-[(2-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide?
The InChIKey is KUYOJGFZTOKRGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3/c1-16-8-4-5-9-19(16)14-27(17(2)24(30)26-3)22(29)15-28-21-13-7-11-18-10-6-12-20(23(18)21)25(28)31/h4-13,17H,14-15H2,1-3H3,(H,26,30).
What are the key properties of N-methyl-2-[(2-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide?
N-methyl-2-[(2-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide has a molecular weight of 415.49 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[(2-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide is sourced from PubChem (CID 132664851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).