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

C27H29N3O3 — CID 132672902

IUPAC2-[(4-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)C(C)N(Cc1ccc(C)cc1)C(=O)CN1C(=O)c2cccc3cccc1c23
InChIInChI=1S/C27H29N3O3/c1-4-15-28-26(32)19(3)29(16-20-13-11-18(2)12-14-20)24(31)17-30-23-10-6-8-21-7-5-9-22(25(21)23)27(30)33/h5-14,19H,4,15-17H2,1-3H3,(H,28,32)
InChIKeyAZGFDDUARYWHOO-UHFFFAOYSA-N
MW443.55 g/mol
LogP4.05
Rot. Bonds8

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

2-[(4-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-propylpropanamide (PubChem CID 132672902) has the molecular formula C27H29N3O3 and a molecular weight of 443.55 g/mol. Its IUPAC name is 2-[(4-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-propylpropanamide.

Molecular Properties

Compound Name2-[(4-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-propylpropanamide
PubChem CID132672902
Molecular FormulaC27H29N3O3
Molecular Weight443.55 g/mol
Exact Mass443.22
IUPAC Name2-[(4-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)C(C)N(Cc1ccc(C)cc1)C(=O)CN1C(=O)c2cccc3cccc1c23
InChIInChI=1S/C27H29N3O3/c1-4-15-28-26(32)19(3)29(16-20-13-11-18(2)12-14-20)24(31)17-30-23-10-6-8-21-7-5-9-22(25(21)23)27(30)33/h5-14,19H,4,15-17H2,1-3H3,(H,28,32)
InChIKeyAZGFDDUARYWHOO-UHFFFAOYSA-N
XLogP4.05
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-butyl-2-[(4-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide
CID 132718951
(2S)-2-[(4-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-propan-2-ylpropanamide
CID 100666468
(2R)-N-[(2S)-butan-2-yl]-2-[(4-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide
CID 100545064
N-butyl-2-[(4-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]butanamide
CID 132722678
N-butyl-2-[(4-methoxyphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide
CID 132723208
(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-(2-methylpropyl)propanamide
CID 132720070
2-[(4-fluorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-propylbutanamide
CID 132676152
N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide
CID 132728951
(2R)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide
CID 100554651
(2R)-2-[(3-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-propylbutanamide
CID 100553598
2-[(2,4-dichlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-propylpropanamide
CID 132679756

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-propylpropanamide?
The IUPAC name of 2-[(4-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-propylpropanamide (CID 132672902) is 2-[(4-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-propylpropanamide.
What is the SMILES notation for 2-[(4-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-propylpropanamide?
The canonical SMILES for 2-[(4-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-propylpropanamide is CCCNC(=O)C(C)N(Cc1ccc(C)cc1)C(=O)CN1C(=O)c2cccc3cccc1c23.
What is the InChIKey of 2-[(4-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-propylpropanamide?
The InChIKey is AZGFDDUARYWHOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3/c1-4-15-28-26(32)19(3)29(16-20-13-11-18(2)12-14-20)24(31)17-30-23-10-6-8-21-7-5-9-22(25(21)23)27(30)33/h5-14,19H,4,15-17H2,1-3H3,(H,28,32).
What are the key properties of 2-[(4-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-propylpropanamide?
2-[(4-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-propylpropanamide has a molecular weight of 443.55 g/mol, XLogP of 4.05, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-propylpropanamide is sourced from PubChem (CID 132672902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).