2-[(4-fluorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-3-phenyl-N-propylpropanamide

C32H30FN3O3 — CID 132622592

IUPAC2-[(4-fluorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-3-phenyl-N-propylpropanamide
SMILESCCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN1C(=O)c2cccc3cccc1c23
InChIInChI=1S/C32H30FN3O3/c1-2-18-34-31(38)28(19-22-8-4-3-5-9-22)35(20-23-14-16-25(33)17-15-23)29(37)21-36-27-13-7-11-24-10-6-12-26(30(24)27)32(36)39/h3-17,28H,2,18-21H2,1H3,(H,34,38)
InChIKeyIESXUBOOONCOFJ-UHFFFAOYSA-N
MW523.61 g/mol
LogP5.11
Rot. Bonds10

About 2-[(4-fluorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-3-phenyl-N-propylpropanamide

2-[(4-fluorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-3-phenyl-N-propylpropanamide (PubChem CID 132622592) has the molecular formula C32H30FN3O3 and a molecular weight of 523.61 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-3-phenyl-N-propylpropanamide.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-3-phenyl-N-propylpropanamide
PubChem CID132622592
Molecular FormulaC32H30FN3O3
Molecular Weight523.61 g/mol
Exact Mass523.23
IUPAC Name2-[(4-fluorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-3-phenyl-N-propylpropanamide
SMILESCCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN1C(=O)c2cccc3cccc1c23
InChIInChI=1S/C32H30FN3O3/c1-2-18-34-31(38)28(19-22-8-4-3-5-9-22)35(20-23-14-16-25(33)17-15-23)29(37)21-36-27-13-7-11-24-10-6-12-26(30(24)27)32(36)39/h3-17,28H,2,18-21H2,1H3,(H,34,38)
InChIKeyIESXUBOOONCOFJ-UHFFFAOYSA-N
XLogP5.11
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.61
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-fluorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-propylbutanamide
CID 132676152
(2S)-2-[benzyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-propylbutanamide
CID 100539992
(2R)-2-[(4-bromophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100676216
2-[benzyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-ethylbutanamide
CID 132668749
2-[(4-fluorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-propan-2-ylbutanamide
CID 132676151
(2R)-N-[(2S)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]butanamide
CID 100712146
(2R)-2-[(3-bromophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100667824
2-[benzyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-(2-methylpropyl)butanamide
CID 132718936
2-[(4-fluorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 132720070
2-[benzyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133175751
(2R)-2-[(3-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-propylbutanamide
CID 100553598
N-butan-2-yl-2-[(2-fluorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-3-phenylpropanamide
CID 133234013

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-3-phenyl-N-propylpropanamide?
The IUPAC name of 2-[(4-fluorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-3-phenyl-N-propylpropanamide (CID 132622592) is 2-[(4-fluorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-3-phenyl-N-propylpropanamide.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-3-phenyl-N-propylpropanamide?
The canonical SMILES for 2-[(4-fluorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-3-phenyl-N-propylpropanamide is CCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN1C(=O)c2cccc3cccc1c23.
What is the InChIKey of 2-[(4-fluorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-3-phenyl-N-propylpropanamide?
The InChIKey is IESXUBOOONCOFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30FN3O3/c1-2-18-34-31(38)28(19-22-8-4-3-5-9-22)35(20-23-14-16-25(33)17-15-23)29(37)21-36-27-13-7-11-24-10-6-12-26(30(24)27)32(36)39/h3-17,28H,2,18-21H2,1H3,(H,34,38).
What are the key properties of 2-[(4-fluorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-3-phenyl-N-propylpropanamide?
2-[(4-fluorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-3-phenyl-N-propylpropanamide has a molecular weight of 523.61 g/mol, XLogP of 5.11, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-3-phenyl-N-propylpropanamide is sourced from PubChem (CID 132622592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).