2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxobutyl]-2-phenylindene-1,3-dione

C30H30N2O4 — CID 3040071

IUPAC2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxobutyl]-2-phenylindene-1,3-dione
SMILESCOc1ccccc1N1CCN(CCC(=O)CC2(c3ccccc3)C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C30H30N2O4/c1-36-27-14-8-7-13-26(27)32-19-17-31(18-20-32)16-15-23(33)21-30(22-9-3-2-4-10-22)28(34)24-11-5-6-12-25(24)29(30)35/h2-14H,15-21H2,1H3
InChIKeyNNTQQSZNSGPDRS-UHFFFAOYSA-N
MW482.58 g/mol
LogP4.18
Rot. Bonds8

About 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxobutyl]-2-phenylindene-1,3-dione

2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxobutyl]-2-phenylindene-1,3-dione (PubChem CID 3040071) has the molecular formula C30H30N2O4 and a molecular weight of 482.58 g/mol. Its IUPAC name is 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxobutyl]-2-phenylindene-1,3-dione.

Molecular Properties

Compound Name2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxobutyl]-2-phenylindene-1,3-dione
PubChem CID3040071
Molecular FormulaC30H30N2O4
Molecular Weight482.58 g/mol
Exact Mass482.22
IUPAC Name2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxobutyl]-2-phenylindene-1,3-dione
SMILESCOc1ccccc1N1CCN(CCC(=O)CC2(c3ccccc3)C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C30H30N2O4/c1-36-27-14-8-7-13-26(27)32-19-17-31(18-20-32)16-15-23(33)21-30(22-9-3-2-4-10-22)28(34)24-11-5-6-12-25(24)29(30)35/h2-14H,15-21H2,1H3
InChIKeyNNTQQSZNSGPDRS-UHFFFAOYSA-N
XLogP4.18
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxobutyl]-2-phenylindene-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxobutyl]-2-phenylindene-1,3-dione?
The IUPAC name of 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxobutyl]-2-phenylindene-1,3-dione (CID 3040071) is 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxobutyl]-2-phenylindene-1,3-dione.
What is the SMILES notation for 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxobutyl]-2-phenylindene-1,3-dione?
The canonical SMILES for 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxobutyl]-2-phenylindene-1,3-dione is COc1ccccc1N1CCN(CCC(=O)CC2(c3ccccc3)C(=O)c3ccccc3C2=O)CC1.
What is the InChIKey of 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxobutyl]-2-phenylindene-1,3-dione?
The InChIKey is NNTQQSZNSGPDRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O4/c1-36-27-14-8-7-13-26(27)32-19-17-31(18-20-32)16-15-23(33)21-30(22-9-3-2-4-10-22)28(34)24-11-5-6-12-25(24)29(30)35/h2-14H,15-21H2,1H3.
What are the key properties of 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxobutyl]-2-phenylindene-1,3-dione?
2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxobutyl]-2-phenylindene-1,3-dione has a molecular weight of 482.58 g/mol, XLogP of 4.18, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxobutyl]-2-phenylindene-1,3-dione is sourced from PubChem (CID 3040071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).