1-(2-methyl-2,3-dihydroindol-1-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethane-1,2-dione

C24H27N3O2 — CID 108986160

IUPAC1-(2-methyl-2,3-dihydroindol-1-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethane-1,2-dione
SMILESCC1Cc2ccccc2N1C(=O)C(=O)N1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C24H27N3O2/c1-19-18-21-11-5-6-12-22(21)27(19)24(29)23(28)26-16-14-25(15-17-26)13-7-10-20-8-3-2-4-9-20/h2-12,19H,13-18H2,1H3/b10-7+
InChIKeyKTBHLFUELIFUQB-JXMROGBWSA-N
MW389.50 g/mol
LogP2.82
Rot. Bonds3

About 1-(2-methyl-2,3-dihydroindol-1-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethane-1,2-dione

1-(2-methyl-2,3-dihydroindol-1-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethane-1,2-dione (PubChem CID 108986160) has the molecular formula C24H27N3O2 and a molecular weight of 389.50 g/mol. Its IUPAC name is 1-(2-methyl-2,3-dihydroindol-1-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-(2-methyl-2,3-dihydroindol-1-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethane-1,2-dione
PubChem CID108986160
Molecular FormulaC24H27N3O2
Molecular Weight389.50 g/mol
Exact Mass389.21
IUPAC Name1-(2-methyl-2,3-dihydroindol-1-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethane-1,2-dione
SMILESCC1Cc2ccccc2N1C(=O)C(=O)N1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C24H27N3O2/c1-19-18-21-11-5-6-12-22(21)27(19)24(29)23(28)26-16-14-25(15-17-26)13-7-10-20-8-3-2-4-9-20/h2-12,19H,13-18H2,1H3/b10-7+
InChIKeyKTBHLFUELIFUQB-JXMROGBWSA-N
XLogP2.82
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-acetylpiperazin-1-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethane-1,2-dione
CID 108984484
2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetic acid
CID 12051420
1-(4-methylpiperidin-1-yl)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propane-1,3-dione
CID 108942741
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2-methyl-2,3-dihydroindol-1-yl)ethane-1,2-dione
CID 108531592
(1R,6R)-3,4-dimethyl-6-[4-(3-phenylprop-2-enyl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid
CID 91168088
3,4-dimethyl-6-[4-(3-phenylprop-2-enyl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid
CID 3132194
N-tert-butyl-2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetamide
CID 108986110
N-(2-methylpropyl)-2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetamide
CID 108983973
2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-N,N-dipropylacetamide
CID 108986117
2-oxo-N-(2-phenylethyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetamide
CID 108985123
1-(2-methyl-2,3-dihydroindol-1-yl)-2-[4-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-1,4-diazepan-1-yl]ethanone
CID 3438367
2-phenyl-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanone
CID 2839064

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-2,3-dihydroindol-1-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethane-1,2-dione?
The IUPAC name of 1-(2-methyl-2,3-dihydroindol-1-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethane-1,2-dione (CID 108986160) is 1-(2-methyl-2,3-dihydroindol-1-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethane-1,2-dione.
What is the SMILES notation for 1-(2-methyl-2,3-dihydroindol-1-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethane-1,2-dione?
The canonical SMILES for 1-(2-methyl-2,3-dihydroindol-1-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethane-1,2-dione is CC1Cc2ccccc2N1C(=O)C(=O)N1CCN(C/C=C/c2ccccc2)CC1.
What is the InChIKey of 1-(2-methyl-2,3-dihydroindol-1-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethane-1,2-dione?
The InChIKey is KTBHLFUELIFUQB-JXMROGBWSA-N. The full InChI is InChI=1S/C24H27N3O2/c1-19-18-21-11-5-6-12-22(21)27(19)24(29)23(28)26-16-14-25(15-17-26)13-7-10-20-8-3-2-4-9-20/h2-12,19H,13-18H2,1H3/b10-7+.
What are the key properties of 1-(2-methyl-2,3-dihydroindol-1-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethane-1,2-dione?
1-(2-methyl-2,3-dihydroindol-1-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethane-1,2-dione has a molecular weight of 389.50 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-2,3-dihydroindol-1-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethane-1,2-dione is sourced from PubChem (CID 108986160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).