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

C26H26ClN3O3 — CID 132676533

IUPAC2-[(2-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-ethylbutanamide
SMILESCCNC(=O)C(CC)N(Cc1ccccc1Cl)C(=O)CN1C(=O)c2cccc3cccc1c23
InChIInChI=1S/C26H26ClN3O3/c1-3-21(25(32)28-4-2)29(15-18-9-5-6-13-20(18)27)23(31)16-30-22-14-8-11-17-10-7-12-19(24(17)22)26(30)33/h5-14,21H,3-4,15-16H2,1-2H3,(H,28,32)
InChIKeyZRSMUKKBHVTSJK-UHFFFAOYSA-N
MW463.97 g/mol
LogP4.40
Rot. Bonds8

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

2-[(2-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-ethylbutanamide (PubChem CID 132676533) has the molecular formula C26H26ClN3O3 and a molecular weight of 463.97 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-ethylbutanamide.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-ethylbutanamide
PubChem CID132676533
Molecular FormulaC26H26ClN3O3
Molecular Weight463.97 g/mol
Exact Mass463.17
IUPAC Name2-[(2-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-ethylbutanamide
SMILESCCNC(=O)C(CC)N(Cc1ccccc1Cl)C(=O)CN1C(=O)c2cccc3cccc1c23
InChIInChI=1S/C26H26ClN3O3/c1-3-21(25(32)28-4-2)29(15-18-9-5-6-13-20(18)27)23(31)16-30-22-14-8-11-17-10-7-12-19(24(17)22)26(30)33/h5-14,21H,3-4,15-16H2,1-2H3,(H,28,32)
InChIKeyZRSMUKKBHVTSJK-UHFFFAOYSA-N
XLogP4.40
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.97
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]butanamide
CID 100692810
N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]butanamide
CID 132945129
(2S)-2-[(2-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-cyclohexylbutanamide
CID 100552601
2-[benzyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-ethylbutanamide
CID 132668749
2-[(4-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-ethylbutanamide
CID 132676536
2-[(2-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 132724461
(2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide
CID 100554071
2-[(2-chlorophenyl)methyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]-N-propylbutanamide
CID 132680834
(2S)-2-[benzyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-propylbutanamide
CID 100539992
N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide
CID 132724467
N-ethyl-2-[(2-fluorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide
CID 132611010
2-[benzyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-(2-methylpropyl)butanamide
CID 132718936

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-ethylbutanamide?
The IUPAC name of 2-[(2-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-ethylbutanamide (CID 132676533) is 2-[(2-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-ethylbutanamide.
What is the SMILES notation for 2-[(2-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-ethylbutanamide?
The canonical SMILES for 2-[(2-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-ethylbutanamide is CCNC(=O)C(CC)N(Cc1ccccc1Cl)C(=O)CN1C(=O)c2cccc3cccc1c23.
What is the InChIKey of 2-[(2-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-ethylbutanamide?
The InChIKey is ZRSMUKKBHVTSJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3O3/c1-3-21(25(32)28-4-2)29(15-18-9-5-6-13-20(18)27)23(31)16-30-22-14-8-11-17-10-7-12-19(24(17)22)26(30)33/h5-14,21H,3-4,15-16H2,1-2H3,(H,28,32).
What are the key properties of 2-[(2-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-ethylbutanamide?
2-[(2-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-ethylbutanamide has a molecular weight of 463.97 g/mol, XLogP of 4.40, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-ethylbutanamide is sourced from PubChem (CID 132676533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).