3-(1,3-benzodioxol-5-yl)-1-[(2S)-2-[2-[4-(1H-indol-4-yl)piperazin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one

C29H34N4O3 — CID 123641233

IUPAC3-(1,3-benzodioxol-5-yl)-1-[(2S)-2-[2-[4-(1H-indol-4-yl)piperazin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one
SMILESO=C(C=Cc1ccc2c(c1)OCO2)N1CCCC[C@H]1CCN1CCN(c2cccc3[nH]ccc23)CC1
InChIInChI=1S/C29H34N4O3/c34-29(10-8-22-7-9-27-28(20-22)36-21-35-27)33-14-2-1-4-23(33)12-15-31-16-18-32(19-17-31)26-6-3-5-25-24(26)11-13-30-25/h3,5-11,13,20,23,30H,1-2,4,12,14-19,21H2/t23-/m0/s1
InChIKeyPKKSJTGRUISBHC-QHCPKHFHSA-N
MW486.62 g/mol
LogP4.50
Rot. Bonds6

About 3-(1,3-benzodioxol-5-yl)-1-[(2S)-2-[2-[4-(1H-indol-4-yl)piperazin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one

3-(1,3-benzodioxol-5-yl)-1-[(2S)-2-[2-[4-(1H-indol-4-yl)piperazin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 123641233) has the molecular formula C29H34N4O3 and a molecular weight of 486.62 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-1-[(2S)-2-[2-[4-(1H-indol-4-yl)piperazin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-1-[(2S)-2-[2-[4-(1H-indol-4-yl)piperazin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one
PubChem CID123641233
Molecular FormulaC29H34N4O3
Molecular Weight486.62 g/mol
Exact Mass486.26
IUPAC Name3-(1,3-benzodioxol-5-yl)-1-[(2S)-2-[2-[4-(1H-indol-4-yl)piperazin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one
SMILESO=C(C=Cc1ccc2c(c1)OCO2)N1CCCC[C@H]1CCN1CCN(c2cccc3[nH]ccc23)CC1
InChIInChI=1S/C29H34N4O3/c34-29(10-8-22-7-9-27-28(20-22)36-21-35-27)33-14-2-1-4-23(33)12-15-31-16-18-32(19-17-31)26-6-3-5-25-24(26)11-13-30-25/h3,5-11,13,20,23,30H,1-2,4,12,14-19,21H2/t23-/m0/s1
InChIKeyPKKSJTGRUISBHC-QHCPKHFHSA-N
XLogP4.50
TPSA61.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.62
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-(1,3-benzodioxol-5-yl)-1-[(2S)-2-[2-[4-(1H-indol-4-yl)piperazin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one 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 3-(1,3-benzodioxol-5-yl)-1-[(2S)-2-[2-[4-(1H-indol-4-yl)piperazin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-[(2S)-2-[2-[4-(1H-indol-4-yl)piperazin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one (CID 123641233) is 3-(1,3-benzodioxol-5-yl)-1-[(2S)-2-[2-[4-(1H-indol-4-yl)piperazin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-1-[(2S)-2-[2-[4-(1H-indol-4-yl)piperazin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-1-[(2S)-2-[2-[4-(1H-indol-4-yl)piperazin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one is O=C(C=Cc1ccc2c(c1)OCO2)N1CCCC[C@H]1CCN1CCN(c2cccc3[nH]ccc23)CC1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-1-[(2S)-2-[2-[4-(1H-indol-4-yl)piperazin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is PKKSJTGRUISBHC-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H34N4O3/c34-29(10-8-22-7-9-27-28(20-22)36-21-35-27)33-14-2-1-4-23(33)12-15-31-16-18-32(19-17-31)26-6-3-5-25-24(26)11-13-30-25/h3,5-11,13,20,23,30H,1-2,4,12,14-19,21H2/t23-/m0/s1.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-1-[(2S)-2-[2-[4-(1H-indol-4-yl)piperazin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one?
3-(1,3-benzodioxol-5-yl)-1-[(2S)-2-[2-[4-(1H-indol-4-yl)piperazin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 486.62 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-1-[(2S)-2-[2-[4-(1H-indol-4-yl)piperazin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 123641233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).