2-[benzyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-ethylbutanamide

C26H27N3O3 — CID 132668749

IUPAC2-[benzyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-ethylbutanamide
SMILESCCNC(=O)C(CC)N(Cc1ccccc1)C(=O)CN1C(=O)c2cccc3cccc1c23
InChIInChI=1S/C26H27N3O3/c1-3-21(25(31)27-4-2)28(16-18-10-6-5-7-11-18)23(30)17-29-22-15-9-13-19-12-8-14-20(24(19)22)26(29)32/h5-15,21H,3-4,16-17H2,1-2H3,(H,27,31)
InChIKeyYOQKQPDAADJFHY-UHFFFAOYSA-N
MW429.52 g/mol
LogP3.74
Rot. Bonds8

About 2-[benzyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-ethylbutanamide

2-[benzyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-ethylbutanamide (PubChem CID 132668749) has the molecular formula C26H27N3O3 and a molecular weight of 429.52 g/mol. Its IUPAC name is 2-[benzyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-ethylbutanamide.

Molecular Properties

Compound Name2-[benzyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-ethylbutanamide
PubChem CID132668749
Molecular FormulaC26H27N3O3
Molecular Weight429.52 g/mol
Exact Mass429.21
IUPAC Name2-[benzyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-ethylbutanamide
SMILESCCNC(=O)C(CC)N(Cc1ccccc1)C(=O)CN1C(=O)c2cccc3cccc1c23
InChIInChI=1S/C26H27N3O3/c1-3-21(25(31)27-4-2)28(16-18-10-6-5-7-11-18)23(30)17-29-22-15-9-13-19-12-8-14-20(24(19)22)26(29)32/h5-15,21H,3-4,16-17H2,1-2H3,(H,27,31)
InChIKeyYOQKQPDAADJFHY-UHFFFAOYSA-N
XLogP3.74
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[benzyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-propylbutanamide
CID 100539992
2-[benzyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-(2-methylpropyl)butanamide
CID 132718936
2-[(4-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-ethylbutanamide
CID 132676536
(2R)-2-[benzyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100646679
2-[(2-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-ethylbutanamide
CID 132676533
(2R)-2-[benzyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-cyclohexylbutanamide
CID 100525524
2-[(4-fluorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-propylbutanamide
CID 132676152
(2R)-2-[(3-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-propylbutanamide
CID 100553598
N-butyl-2-[(4-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]butanamide
CID 132722678
2-[(4-fluorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132622592
(2S)-2-[benzyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]-N-propylbutanamide
CID 100542053
(2R)-2-[(4-bromophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100676216

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-ethylbutanamide?
The IUPAC name of 2-[benzyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-ethylbutanamide (CID 132668749) is 2-[benzyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-ethylbutanamide.
What is the SMILES notation for 2-[benzyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-ethylbutanamide?
The canonical SMILES for 2-[benzyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-ethylbutanamide is CCNC(=O)C(CC)N(Cc1ccccc1)C(=O)CN1C(=O)c2cccc3cccc1c23.
What is the InChIKey of 2-[benzyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-ethylbutanamide?
The InChIKey is YOQKQPDAADJFHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3/c1-3-21(25(31)27-4-2)28(16-18-10-6-5-7-11-18)23(30)17-29-22-15-9-13-19-12-8-14-20(24(19)22)26(29)32/h5-15,21H,3-4,16-17H2,1-2H3,(H,27,31).
What are the key properties of 2-[benzyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-ethylbutanamide?
2-[benzyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-ethylbutanamide has a molecular weight of 429.52 g/mol, XLogP of 3.74, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-ethylbutanamide is sourced from PubChem (CID 132668749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).