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

C27H28FN3O3 — CID 132676152

IUPAC2-[(4-fluorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)C(CC)N(Cc1ccc(F)cc1)C(=O)CN1C(=O)c2cccc3cccc1c23
InChIInChI=1S/C27H28FN3O3/c1-3-15-29-26(33)22(4-2)30(16-18-11-13-20(28)14-12-18)24(32)17-31-23-10-6-8-19-7-5-9-21(25(19)23)27(31)34/h5-14,22H,3-4,15-17H2,1-2H3,(H,29,33)
InChIKeySGIVZOANCHVJLP-UHFFFAOYSA-N
MW461.54 g/mol
LogP4.27
Rot. Bonds9

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

2-[(4-fluorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-propylbutanamide (PubChem CID 132676152) has the molecular formula C27H28FN3O3 and a molecular weight of 461.54 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-propylbutanamide.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-propylbutanamide
PubChem CID132676152
Molecular FormulaC27H28FN3O3
Molecular Weight461.54 g/mol
Exact Mass461.21
IUPAC Name2-[(4-fluorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)C(CC)N(Cc1ccc(F)cc1)C(=O)CN1C(=O)c2cccc3cccc1c23
InChIInChI=1S/C27H28FN3O3/c1-3-15-29-26(33)22(4-2)30(16-18-11-13-20(28)14-12-18)24(32)17-31-23-10-6-8-19-7-5-9-21(25(19)23)27(31)34/h5-14,22H,3-4,15-17H2,1-2H3,(H,29,33)
InChIKeySGIVZOANCHVJLP-UHFFFAOYSA-N
XLogP4.27
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 54.27
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]-3-phenyl-N-propylpropanamide
CID 132622592
(2S)-2-[benzyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-propylbutanamide
CID 100539992
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-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-[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-(2-methylpropyl)propanamide
CID 132720070
2-[(4-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-ethylbutanamide
CID 132676536
2-[benzyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-(2-methylpropyl)butanamide
CID 132718936
2-[(4-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-propylpropanamide
CID 132672902
(2R)-2-[benzyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100646679

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-propylbutanamide?
The IUPAC name of 2-[(4-fluorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-propylbutanamide (CID 132676152) is 2-[(4-fluorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-propylbutanamide.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-propylbutanamide?
The canonical SMILES for 2-[(4-fluorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-propylbutanamide is CCCNC(=O)C(CC)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]-N-propylbutanamide?
The InChIKey is SGIVZOANCHVJLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN3O3/c1-3-15-29-26(33)22(4-2)30(16-18-11-13-20(28)14-12-18)24(32)17-31-23-10-6-8-19-7-5-9-21(25(19)23)27(31)34/h5-14,22H,3-4,15-17H2,1-2H3,(H,29,33).
What are the key properties of 2-[(4-fluorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-propylbutanamide?
2-[(4-fluorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-propylbutanamide has a molecular weight of 461.54 g/mol, XLogP of 4.27, 9 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]-N-propylbutanamide is sourced from PubChem (CID 132676152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).