N-benzyl-4-(2-oxobenzo[cd]indol-1-yl)-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide

C28H31N3O3 — CID 132675636

IUPACN-benzyl-4-(2-oxobenzo[cd]indol-1-yl)-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
SMILESCC(C)NC(=O)C(C)N(Cc1ccccc1)C(=O)CCCN1C(=O)c2cccc3cccc1c23
InChIInChI=1S/C28H31N3O3/c1-19(2)29-27(33)20(3)31(18-21-10-5-4-6-11-21)25(32)16-9-17-30-24-15-8-13-22-12-7-14-23(26(22)24)28(30)34/h4-8,10-15,19-20H,9,16-18H2,1-3H3,(H,29,33)
InChIKeyRVAMDPXTYZGHAL-UHFFFAOYSA-N
MW457.57 g/mol
LogP4.52
Rot. Bonds9

About N-benzyl-4-(2-oxobenzo[cd]indol-1-yl)-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide

N-benzyl-4-(2-oxobenzo[cd]indol-1-yl)-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide (PubChem CID 132675636) has the molecular formula C28H31N3O3 and a molecular weight of 457.57 g/mol. Its IUPAC name is N-benzyl-4-(2-oxobenzo[cd]indol-1-yl)-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide.

Molecular Properties

Compound NameN-benzyl-4-(2-oxobenzo[cd]indol-1-yl)-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
PubChem CID132675636
Molecular FormulaC28H31N3O3
Molecular Weight457.57 g/mol
Exact Mass457.24
IUPAC NameN-benzyl-4-(2-oxobenzo[cd]indol-1-yl)-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
SMILESCC(C)NC(=O)C(C)N(Cc1ccccc1)C(=O)CCCN1C(=O)c2cccc3cccc1c23
InChIInChI=1S/C28H31N3O3/c1-19(2)29-27(33)20(3)31(18-21-10-5-4-6-11-21)25(32)16-9-17-30-24-15-8-13-22-12-7-14-23(26(22)24)28(30)34/h4-8,10-15,19-20H,9,16-18H2,1-3H3,(H,29,33)
InChIKeyRVAMDPXTYZGHAL-UHFFFAOYSA-N
XLogP4.52
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.57
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-4-(2-oxobenzo[cd]indol-1-yl)-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 100646079
N-[(4-chlorophenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 132678788
N-[(3-chlorophenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 133201446
N-[(4-methoxyphenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 100719890
4-(2-oxobenzo[cd]indol-1-yl)-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]-N-(2-phenylethyl)butanamide
CID 100725860
(2R)-2-[benzyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100651050
N-[(4-bromophenyl)methyl]-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide
CID 100653592
N-[(4-chlorophenyl)methyl]-N-[1-(methylamino)-1-oxopropan-2-yl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide
CID 132676540
N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-N-[(3-chlorophenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide
CID 133225821
(2S)-2-[benzyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]-N-propylbutanamide
CID 100542053
N-[(3-bromophenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 100522215
N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2-oxobenzo[cd]indol-1-yl)-N-(2-phenylethyl)butanamide
CID 100637398

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-(2-oxobenzo[cd]indol-1-yl)-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide?
The IUPAC name of N-benzyl-4-(2-oxobenzo[cd]indol-1-yl)-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide (CID 132675636) is N-benzyl-4-(2-oxobenzo[cd]indol-1-yl)-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide.
What is the SMILES notation for N-benzyl-4-(2-oxobenzo[cd]indol-1-yl)-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide?
The canonical SMILES for N-benzyl-4-(2-oxobenzo[cd]indol-1-yl)-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide is CC(C)NC(=O)C(C)N(Cc1ccccc1)C(=O)CCCN1C(=O)c2cccc3cccc1c23.
What is the InChIKey of N-benzyl-4-(2-oxobenzo[cd]indol-1-yl)-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide?
The InChIKey is RVAMDPXTYZGHAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O3/c1-19(2)29-27(33)20(3)31(18-21-10-5-4-6-11-21)25(32)16-9-17-30-24-15-8-13-22-12-7-14-23(26(22)24)28(30)34/h4-8,10-15,19-20H,9,16-18H2,1-3H3,(H,29,33).
What are the key properties of N-benzyl-4-(2-oxobenzo[cd]indol-1-yl)-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide?
N-benzyl-4-(2-oxobenzo[cd]indol-1-yl)-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide has a molecular weight of 457.57 g/mol, XLogP of 4.52, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-(2-oxobenzo[cd]indol-1-yl)-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide is sourced from PubChem (CID 132675636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).