N-[1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-2,3-dioxoindol-5-yl]-2-oxobutanamide

C32H34N4O4 — CID 56607209

IUPACN-[1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-2,3-dioxoindol-5-yl]-2-oxobutanamide
SMILESCCC(=O)C(=O)Nc1ccc2c(c1)C(=O)C(=O)N2CCCN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C32H34N4O4/c1-2-28(37)31(39)33-25-14-15-27-26(22-25)30(38)32(40)36(27)17-9-16-34-18-20-35(21-19-34)29(23-10-5-3-6-11-23)24-12-7-4-8-13-24/h3-8,10-15,22,29H,2,9,16-21H2,1H3,(H,33,39)
InChIKeyMLDJHSMWNWZIMI-UHFFFAOYSA-N
MW538.65 g/mol
LogP3.93
Rot. Bonds10

About N-[1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-2,3-dioxoindol-5-yl]-2-oxobutanamide

N-[1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-2,3-dioxoindol-5-yl]-2-oxobutanamide (PubChem CID 56607209) has the molecular formula C32H34N4O4 and a molecular weight of 538.65 g/mol. Its IUPAC name is N-[1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-2,3-dioxoindol-5-yl]-2-oxobutanamide.

Molecular Properties

Compound NameN-[1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-2,3-dioxoindol-5-yl]-2-oxobutanamide
PubChem CID56607209
Molecular FormulaC32H34N4O4
Molecular Weight538.65 g/mol
Exact Mass538.26
IUPAC NameN-[1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-2,3-dioxoindol-5-yl]-2-oxobutanamide
SMILESCCC(=O)C(=O)Nc1ccc2c(c1)C(=O)C(=O)N2CCCN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C32H34N4O4/c1-2-28(37)31(39)33-25-14-15-27-26(22-25)30(38)32(40)36(27)17-9-16-34-18-20-35(21-19-34)29(23-10-5-3-6-11-23)24-12-7-4-8-13-24/h3-8,10-15,22,29H,2,9,16-21H2,1H3,(H,33,39)
InChIKeyMLDJHSMWNWZIMI-UHFFFAOYSA-N
XLogP3.93
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.65
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze N-[1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-2,3-dioxoindol-5-yl]-2-oxobutanamide with MolForge

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Related Compounds

1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-5-methylindole-2,3-dione;dihydrochloride
CID 20502539
1-[4-(4-benzhydrylpiperazin-1-yl)butyl]indole-2,3-dione
CID 20502497
(3Z)-1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-methoxyiminoindol-2-one;dihydrochloride
CID 88731844
1-benzhydryl-4-octylpiperazine
CID 12006583
1-benzhydryl-4-butylpiperazine
CID 13416419
1-[4-(4-benzhydrylpiperazin-1-yl)butoxy]indole-2,3-dione
CID 70591028
3-(4-benzhydrylpiperazin-1-yl)-N-(4-sulfamoylphenyl)propanamide
CID 24588553
1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-phenylurea
CID 110173228
2-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;hydrochloride
CID 70443429
[3-(4-benzhydrylpiperazin-1-yl)-1-phenylpropyl] propanoate
CID 3073540
2-[2-(4-benzhydrylpiperazin-1-yl)ethyl]isoindole-1,3-dione
CID 14295610
10-(4-benzhydrylpiperazin-1-yl)decane-1-sulfonic acid
CID 19700573

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-2,3-dioxoindol-5-yl]-2-oxobutanamide?
The IUPAC name of N-[1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-2,3-dioxoindol-5-yl]-2-oxobutanamide (CID 56607209) is N-[1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-2,3-dioxoindol-5-yl]-2-oxobutanamide.
What is the SMILES notation for N-[1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-2,3-dioxoindol-5-yl]-2-oxobutanamide?
The canonical SMILES for N-[1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-2,3-dioxoindol-5-yl]-2-oxobutanamide is CCC(=O)C(=O)Nc1ccc2c(c1)C(=O)C(=O)N2CCCN1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of N-[1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-2,3-dioxoindol-5-yl]-2-oxobutanamide?
The InChIKey is MLDJHSMWNWZIMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O4/c1-2-28(37)31(39)33-25-14-15-27-26(22-25)30(38)32(40)36(27)17-9-16-34-18-20-35(21-19-34)29(23-10-5-3-6-11-23)24-12-7-4-8-13-24/h3-8,10-15,22,29H,2,9,16-21H2,1H3,(H,33,39).
What are the key properties of N-[1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-2,3-dioxoindol-5-yl]-2-oxobutanamide?
N-[1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-2,3-dioxoindol-5-yl]-2-oxobutanamide has a molecular weight of 538.65 g/mol, XLogP of 3.93, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-2,3-dioxoindol-5-yl]-2-oxobutanamide is sourced from PubChem (CID 56607209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).