1-[4-(4-acetylphenyl)piperazin-1-yl]-2-[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]ethane-1,2-dione

C30H34N4O4 — CID 24891905

IUPAC1-[4-(4-acetylphenyl)piperazin-1-yl]-2-[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]ethane-1,2-dione
SMILESCC(=O)c1ccc(N2CCN(C(=O)C(=O)c3cn(CC(=O)N4CCCCCC4)c4ccccc34)CC2)cc1
InChIInChI=1S/C30H34N4O4/c1-22(35)23-10-12-24(13-11-23)31-16-18-33(19-17-31)30(38)29(37)26-20-34(27-9-5-4-8-25(26)27)21-28(36)32-14-6-2-3-7-15-32/h4-5,8-13,20H,2-3,6-7,14-19,21H2,1H3
InChIKeyIBWUYWJRVTWOGW-UHFFFAOYSA-N
MW514.63 g/mol
LogP3.78
Rot. Bonds6

About 1-[4-(4-acetylphenyl)piperazin-1-yl]-2-[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]ethane-1,2-dione

1-[4-(4-acetylphenyl)piperazin-1-yl]-2-[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]ethane-1,2-dione (PubChem CID 24891905) has the molecular formula C30H34N4O4 and a molecular weight of 514.63 g/mol. Its IUPAC name is 1-[4-(4-acetylphenyl)piperazin-1-yl]-2-[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-[4-(4-acetylphenyl)piperazin-1-yl]-2-[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]ethane-1,2-dione
PubChem CID24891905
Molecular FormulaC30H34N4O4
Molecular Weight514.63 g/mol
Exact Mass514.26
IUPAC Name1-[4-(4-acetylphenyl)piperazin-1-yl]-2-[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]ethane-1,2-dione
SMILESCC(=O)c1ccc(N2CCN(C(=O)C(=O)c3cn(CC(=O)N4CCCCCC4)c4ccccc34)CC2)cc1
InChIInChI=1S/C30H34N4O4/c1-22(35)23-10-12-24(13-11-23)31-16-18-33(19-17-31)30(38)29(37)26-20-34(27-9-5-4-8-25(26)27)21-28(36)32-14-6-2-3-7-15-32/h4-5,8-13,20H,2-3,6-7,14-19,21H2,1H3
InChIKeyIBWUYWJRVTWOGW-UHFFFAOYSA-N
XLogP3.78
TPSA82.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.63
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]ethane-1,2-dione
CID 18562384
1-[2-(azepan-1-yl)-2-oxoethyl]indole-3-carboxylic acid
CID 43825868
N,N-diethyl-2-[3-[2-oxo-2-(4-phenylpiperazin-1-yl)acetyl]indol-1-yl]acetamide
CID 18562277
1-(2-methylpiperidin-1-yl)-2-[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]ethane-1,2-dione
CID 18562371
N-(3-acetylphenyl)-2-oxo-2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]acetamide
CID 3529437
N,N-diethyl-2-oxo-2-[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]acetamide
CID 7066716
1-[1-[4-[3-(2-oxo-2-pyrrolidin-1-ylacetyl)indol-1-yl]butyl]indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione
CID 53248812
2,2-dimethyl-1-[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]propan-1-one
CID 1095445
2-[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]-N-methyl-2-oxo-N-phenylacetamide
CID 43957368
1-[1-[6-[3-(2-oxo-2-pyrrolidin-1-ylacetyl)indol-1-yl]hexyl]indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione
CID 54580817
N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-oxo-2-[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]acetamide
CID 43957356
methyl 4-[[2-oxo-2-[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]acetyl]amino]benzoate
CID 3626932

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-acetylphenyl)piperazin-1-yl]-2-[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]ethane-1,2-dione?
The IUPAC name of 1-[4-(4-acetylphenyl)piperazin-1-yl]-2-[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]ethane-1,2-dione (CID 24891905) is 1-[4-(4-acetylphenyl)piperazin-1-yl]-2-[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]ethane-1,2-dione.
What is the SMILES notation for 1-[4-(4-acetylphenyl)piperazin-1-yl]-2-[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]ethane-1,2-dione?
The canonical SMILES for 1-[4-(4-acetylphenyl)piperazin-1-yl]-2-[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]ethane-1,2-dione is CC(=O)c1ccc(N2CCN(C(=O)C(=O)c3cn(CC(=O)N4CCCCCC4)c4ccccc34)CC2)cc1.
What is the InChIKey of 1-[4-(4-acetylphenyl)piperazin-1-yl]-2-[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]ethane-1,2-dione?
The InChIKey is IBWUYWJRVTWOGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O4/c1-22(35)23-10-12-24(13-11-23)31-16-18-33(19-17-31)30(38)29(37)26-20-34(27-9-5-4-8-25(26)27)21-28(36)32-14-6-2-3-7-15-32/h4-5,8-13,20H,2-3,6-7,14-19,21H2,1H3.
What are the key properties of 1-[4-(4-acetylphenyl)piperazin-1-yl]-2-[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]ethane-1,2-dione?
1-[4-(4-acetylphenyl)piperazin-1-yl]-2-[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]ethane-1,2-dione has a molecular weight of 514.63 g/mol, XLogP of 3.78, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-acetylphenyl)piperazin-1-yl]-2-[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]ethane-1,2-dione is sourced from PubChem (CID 24891905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).