4-(2,5-dioxo-3-phenylpiperazin-1-yl)-N-[(2-ethoxyphenyl)methyl]-2-(1H-indol-3-ylmethyl)-3-oxobutanamide

C32H32N4O5 — CID 19074707

IUPAC4-(2,5-dioxo-3-phenylpiperazin-1-yl)-N-[(2-ethoxyphenyl)methyl]-2-(1H-indol-3-ylmethyl)-3-oxobutanamide
SMILESCCOc1ccccc1CNC(=O)C(Cc1c[nH]c2ccccc12)C(=O)CN1CC(=O)NC(c2ccccc2)C1=O
InChIInChI=1S/C32H32N4O5/c1-2-41-28-15-9-6-12-22(28)17-34-31(39)25(16-23-18-33-26-14-8-7-13-24(23)26)27(37)19-36-20-29(38)35-30(32(36)40)21-10-4-3-5-11-21/h3-15,18,25,30,33H,2,16-17,19-20H2,1H3,(H,34,39)(H,35,38)
InChIKeyZIXBPDZESYLDPK-UHFFFAOYSA-N
MW552.63 g/mol
LogP3.31
Rot. Bonds11

About 4-(2,5-dioxo-3-phenylpiperazin-1-yl)-N-[(2-ethoxyphenyl)methyl]-2-(1H-indol-3-ylmethyl)-3-oxobutanamide

4-(2,5-dioxo-3-phenylpiperazin-1-yl)-N-[(2-ethoxyphenyl)methyl]-2-(1H-indol-3-ylmethyl)-3-oxobutanamide (PubChem CID 19074707) has the molecular formula C32H32N4O5 and a molecular weight of 552.63 g/mol. Its IUPAC name is 4-(2,5-dioxo-3-phenylpiperazin-1-yl)-N-[(2-ethoxyphenyl)methyl]-2-(1H-indol-3-ylmethyl)-3-oxobutanamide.

Molecular Properties

Compound Name4-(2,5-dioxo-3-phenylpiperazin-1-yl)-N-[(2-ethoxyphenyl)methyl]-2-(1H-indol-3-ylmethyl)-3-oxobutanamide
PubChem CID19074707
Molecular FormulaC32H32N4O5
Molecular Weight552.63 g/mol
Exact Mass552.24
IUPAC Name4-(2,5-dioxo-3-phenylpiperazin-1-yl)-N-[(2-ethoxyphenyl)methyl]-2-(1H-indol-3-ylmethyl)-3-oxobutanamide
SMILESCCOc1ccccc1CNC(=O)C(Cc1c[nH]c2ccccc12)C(=O)CN1CC(=O)NC(c2ccccc2)C1=O
InChIInChI=1S/C32H32N4O5/c1-2-41-28-15-9-6-12-22(28)17-34-31(39)25(16-23-18-33-26-14-8-7-13-24(23)26)27(37)19-36-20-29(38)35-30(32(36)40)21-10-4-3-5-11-21/h3-15,18,25,30,33H,2,16-17,19-20H2,1H3,(H,34,39)(H,35,38)
InChIKeyZIXBPDZESYLDPK-UHFFFAOYSA-N
XLogP3.31
TPSA120.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.63
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-(2,5-dioxo-3-phenylpiperazin-1-yl)-2-(1H-indol-3-ylmethyl)-3-oxo-N-[(3,4,5-trimethylphenyl)methyl]butanamide
CID 19074639
4-(3-benzyl-2,5-dioxopiperazin-1-yl)-N-[(3,4-dimethylphenyl)methyl]-2-(1H-indol-3-ylmethyl)-3-oxobutanamide
CID 19074808
2-[[2-(3-benzyl-2,5-dioxopiperazin-1-yl)acetyl]amino]-N-[(3,4-dimethoxyphenyl)methyl]-3-(1H-indol-3-yl)propanamide
CID 19074690
N-[(2-chlorophenyl)methyl]-2-[[2-(3-cyclohexyl-2,5-dioxopiperazin-1-yl)acetyl]amino]-3-(1H-indol-3-yl)propanamide
CID 19074519
N-[(2-ethoxyphenyl)methyl]-3-(1H-indol-3-yl)-2-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]butanamide
CID 57116362
(2R)-3-(hydroxyamino)-2-(1H-indol-3-ylmethyl)-3-oxopropanoic acid
CID 21014124
[3-(1H-indol-3-yl)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl]carbamic acid;hydrate
CID 174323303
(2S)-2-amino-N-(2-ethoxyphenyl)-3-(1H-indol-3-yl)propanamide
CID 22691563
N-[(2-ethoxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine;hydrochloride
CID 6458900
(2R)-2-[(2-ethoxybenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 95066275
(2R)-2-[(2-ethoxy-3-methoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51997727
(2S)-2-[(3-ethoxy-2-phenylmethoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51987884

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dioxo-3-phenylpiperazin-1-yl)-N-[(2-ethoxyphenyl)methyl]-2-(1H-indol-3-ylmethyl)-3-oxobutanamide?
The IUPAC name of 4-(2,5-dioxo-3-phenylpiperazin-1-yl)-N-[(2-ethoxyphenyl)methyl]-2-(1H-indol-3-ylmethyl)-3-oxobutanamide (CID 19074707) is 4-(2,5-dioxo-3-phenylpiperazin-1-yl)-N-[(2-ethoxyphenyl)methyl]-2-(1H-indol-3-ylmethyl)-3-oxobutanamide.
What is the SMILES notation for 4-(2,5-dioxo-3-phenylpiperazin-1-yl)-N-[(2-ethoxyphenyl)methyl]-2-(1H-indol-3-ylmethyl)-3-oxobutanamide?
The canonical SMILES for 4-(2,5-dioxo-3-phenylpiperazin-1-yl)-N-[(2-ethoxyphenyl)methyl]-2-(1H-indol-3-ylmethyl)-3-oxobutanamide is CCOc1ccccc1CNC(=O)C(Cc1c[nH]c2ccccc12)C(=O)CN1CC(=O)NC(c2ccccc2)C1=O.
What is the InChIKey of 4-(2,5-dioxo-3-phenylpiperazin-1-yl)-N-[(2-ethoxyphenyl)methyl]-2-(1H-indol-3-ylmethyl)-3-oxobutanamide?
The InChIKey is ZIXBPDZESYLDPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N4O5/c1-2-41-28-15-9-6-12-22(28)17-34-31(39)25(16-23-18-33-26-14-8-7-13-24(23)26)27(37)19-36-20-29(38)35-30(32(36)40)21-10-4-3-5-11-21/h3-15,18,25,30,33H,2,16-17,19-20H2,1H3,(H,34,39)(H,35,38).
What are the key properties of 4-(2,5-dioxo-3-phenylpiperazin-1-yl)-N-[(2-ethoxyphenyl)methyl]-2-(1H-indol-3-ylmethyl)-3-oxobutanamide?
4-(2,5-dioxo-3-phenylpiperazin-1-yl)-N-[(2-ethoxyphenyl)methyl]-2-(1H-indol-3-ylmethyl)-3-oxobutanamide has a molecular weight of 552.63 g/mol, XLogP of 3.31, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dioxo-3-phenylpiperazin-1-yl)-N-[(2-ethoxyphenyl)methyl]-2-(1H-indol-3-ylmethyl)-3-oxobutanamide is sourced from PubChem (CID 19074707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).