[1-(1H-indole-3-carbonyl)azetidin-3-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone

C26H28N4O2 — CID 90511890

IUPAC[1-(1H-indole-3-carbonyl)azetidin-3-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
SMILESO=C(c1c[nH]c2ccccc12)N1CC(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)C1
InChIInChI=1S/C26H28N4O2/c31-25(29-15-13-28(14-16-29)12-6-9-20-7-2-1-3-8-20)21-18-30(19-21)26(32)23-17-27-24-11-5-4-10-22(23)24/h1-11,17,21,27H,12-16,18-19H2/b9-6+
InChIKeyXRPACQFFXSROCZ-RMKNXTFCSA-N
MW428.54 g/mol
LogP3.10
Rot. Bonds5

About [1-(1H-indole-3-carbonyl)azetidin-3-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone

[1-(1H-indole-3-carbonyl)azetidin-3-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone (PubChem CID 90511890) has the molecular formula C26H28N4O2 and a molecular weight of 428.54 g/mol. Its IUPAC name is [1-(1H-indole-3-carbonyl)azetidin-3-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-(1H-indole-3-carbonyl)azetidin-3-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
PubChem CID90511890
Molecular FormulaC26H28N4O2
Molecular Weight428.54 g/mol
Exact Mass428.22
IUPAC Name[1-(1H-indole-3-carbonyl)azetidin-3-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
SMILESO=C(c1c[nH]c2ccccc12)N1CC(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)C1
InChIInChI=1S/C26H28N4O2/c31-25(29-15-13-28(14-16-29)12-6-9-20-7-2-1-3-8-20)21-18-30(19-21)26(32)23-17-27-24-11-5-4-10-22(23)24/h1-11,17,21,27H,12-16,18-19H2/b9-6+
InChIKeyXRPACQFFXSROCZ-RMKNXTFCSA-N
XLogP3.10
TPSA59.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[1-(1H-indole-3-carbonyl)azetidin-3-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 90511889
1-[4-[1-(1H-indole-3-carbonyl)azetidine-3-carbonyl]piperazin-1-yl]ethanone
CID 90511875
[1-(1H-indole-3-carbonyl)azetidin-3-yl]-(4-methylpiperidin-1-yl)methanone
CID 90511658
(3,5-dimethylpiperidin-1-yl)-[1-(1H-indole-3-carbonyl)azetidin-3-yl]methanone
CID 90511665
1-(1H-indol-3-yl)-2-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propan-1-one
CID 3539661
1-(1H-indole-3-carbonyl)azetidine-3-carboxylic acid
CID 71300283
cyclopentyl-[4-(1H-indole-3-carbonyl)piperazin-1-yl]methanone
CID 110801628
cyclopropyl-[4-(1H-indole-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 49206253
cyclobutyl-[4-(3-phenylprop-2-enyl)-1,4-diazepan-1-yl]methanone
CID 171335990
(2S)-2-(1H-indol-3-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetic acid
CID 39339728
1-[4-(1H-indole-3-carbonyl)piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 110803979
ethyl (3S)-1-[1-(1H-indole-3-carbonyl)azetidine-3-carbonyl]piperidine-3-carboxylate
CID 95377022

Frequently Asked Questions

What is the IUPAC name of [1-(1H-indole-3-carbonyl)azetidin-3-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone?
The IUPAC name of [1-(1H-indole-3-carbonyl)azetidin-3-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone (CID 90511890) is [1-(1H-indole-3-carbonyl)azetidin-3-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone.
What is the SMILES notation for [1-(1H-indole-3-carbonyl)azetidin-3-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone?
The canonical SMILES for [1-(1H-indole-3-carbonyl)azetidin-3-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone is O=C(c1c[nH]c2ccccc12)N1CC(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)C1.
What is the InChIKey of [1-(1H-indole-3-carbonyl)azetidin-3-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone?
The InChIKey is XRPACQFFXSROCZ-RMKNXTFCSA-N. The full InChI is InChI=1S/C26H28N4O2/c31-25(29-15-13-28(14-16-29)12-6-9-20-7-2-1-3-8-20)21-18-30(19-21)26(32)23-17-27-24-11-5-4-10-22(23)24/h1-11,17,21,27H,12-16,18-19H2/b9-6+.
What are the key properties of [1-(1H-indole-3-carbonyl)azetidin-3-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone?
[1-(1H-indole-3-carbonyl)azetidin-3-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone has a molecular weight of 428.54 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1H-indole-3-carbonyl)azetidin-3-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone is sourced from PubChem (CID 90511890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).