1-(1H-indol-3-yl)-2-[4-(4-methoxybenzoyl)piperazin-1-yl]ethane-1,2-dione

C22H21N3O4 — CID 45486636

IUPAC1-(1H-indol-3-yl)-2-[4-(4-methoxybenzoyl)piperazin-1-yl]ethane-1,2-dione
SMILESCOc1ccc(C(=O)N2CCN(C(=O)C(=O)c3c[nH]c4ccccc34)CC2)cc1
InChIInChI=1S/C22H21N3O4/c1-29-16-8-6-15(7-9-16)21(27)24-10-12-25(13-11-24)22(28)20(26)18-14-23-19-5-3-2-4-17(18)19/h2-9,14,23H,10-13H2,1H3
InChIKeyPTBPCXRSCJABEY-UHFFFAOYSA-N
MW391.43 g/mol
LogP2.34
Rot. Bonds4

About 1-(1H-indol-3-yl)-2-[4-(4-methoxybenzoyl)piperazin-1-yl]ethane-1,2-dione

1-(1H-indol-3-yl)-2-[4-(4-methoxybenzoyl)piperazin-1-yl]ethane-1,2-dione (PubChem CID 45486636) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is 1-(1H-indol-3-yl)-2-[4-(4-methoxybenzoyl)piperazin-1-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-(1H-indol-3-yl)-2-[4-(4-methoxybenzoyl)piperazin-1-yl]ethane-1,2-dione
PubChem CID45486636
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC Name1-(1H-indol-3-yl)-2-[4-(4-methoxybenzoyl)piperazin-1-yl]ethane-1,2-dione
SMILESCOc1ccc(C(=O)N2CCN(C(=O)C(=O)c3c[nH]c4ccccc34)CC2)cc1
InChIInChI=1S/C22H21N3O4/c1-29-16-8-6-15(7-9-16)21(27)24-10-12-25(13-11-24)22(28)20(26)18-14-23-19-5-3-2-4-17(18)19/h2-9,14,23H,10-13H2,1H3
InChIKeyPTBPCXRSCJABEY-UHFFFAOYSA-N
XLogP2.34
TPSA82.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(1H-indol-3-yl)-2-[4-(4-propylbenzoyl)piperazin-1-yl]ethane-1,2-dione
CID 45486648
[4-(1H-indol-3-ylmethyl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 796405
1-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione
CID 506204
[4-(4-methoxybenzoyl)piperazin-1-yl]-phenylmethanone
CID 3150576
N-[1-(1H-indole-3-carbonyl)piperidin-4-yl]-2-(4-methoxyphenyl)acetamide
CID 52898572
1-(1H-indol-3-yl)-2-(4-methylpiperazin-4-ium-1-yl)ethane-1,2-dione
CID 7038521
1-(4-benzoylpiperazin-1-yl)-2-(5,6-dichloro-1H-indol-3-yl)ethane-1,2-dione
CID 506235
1-(4-benzoylpiperazin-1-yl)-2-(7-methyl-1H-indol-3-yl)ethane-1,2-dione
CID 506229
1H-indol-3-yl-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 90517017
1-(2,5-dihydropyrrol-1-yl)-2-(1H-indol-3-yl)ethane-1,2-dione
CID 12745505
1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione
CID 7117259
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione
CID 7087091

Frequently Asked Questions

What is the IUPAC name of 1-(1H-indol-3-yl)-2-[4-(4-methoxybenzoyl)piperazin-1-yl]ethane-1,2-dione?
The IUPAC name of 1-(1H-indol-3-yl)-2-[4-(4-methoxybenzoyl)piperazin-1-yl]ethane-1,2-dione (CID 45486636) is 1-(1H-indol-3-yl)-2-[4-(4-methoxybenzoyl)piperazin-1-yl]ethane-1,2-dione.
What is the SMILES notation for 1-(1H-indol-3-yl)-2-[4-(4-methoxybenzoyl)piperazin-1-yl]ethane-1,2-dione?
The canonical SMILES for 1-(1H-indol-3-yl)-2-[4-(4-methoxybenzoyl)piperazin-1-yl]ethane-1,2-dione is COc1ccc(C(=O)N2CCN(C(=O)C(=O)c3c[nH]c4ccccc34)CC2)cc1.
What is the InChIKey of 1-(1H-indol-3-yl)-2-[4-(4-methoxybenzoyl)piperazin-1-yl]ethane-1,2-dione?
The InChIKey is PTBPCXRSCJABEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4/c1-29-16-8-6-15(7-9-16)21(27)24-10-12-25(13-11-24)22(28)20(26)18-14-23-19-5-3-2-4-17(18)19/h2-9,14,23H,10-13H2,1H3.
What are the key properties of 1-(1H-indol-3-yl)-2-[4-(4-methoxybenzoyl)piperazin-1-yl]ethane-1,2-dione?
1-(1H-indol-3-yl)-2-[4-(4-methoxybenzoyl)piperazin-1-yl]ethane-1,2-dione has a molecular weight of 391.43 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-indol-3-yl)-2-[4-(4-methoxybenzoyl)piperazin-1-yl]ethane-1,2-dione is sourced from PubChem (CID 45486636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).