3-[2-[4-[3-(3,4-dihydro-1,2-benzodioxin-6-yl)-1H-pyrazol-5-yl]piperidin-1-yl]ethyl]-1H-indole

C26H28N4O2 — CID 22911485

IUPAC3-[2-[4-[3-(3,4-dihydro-1,2-benzodioxin-6-yl)-1H-pyrazol-5-yl]piperidin-1-yl]ethyl]-1H-indole
SMILESc1ccc2c(CCN3CCC(c4cc(-c5ccc6c(c5)CCOO6)n[nH]4)CC3)c[nH]c2c1
InChIInChI=1S/C26H28N4O2/c1-2-4-23-22(3-1)21(17-27-23)9-13-30-11-7-18(8-12-30)24-16-25(29-28-24)19-5-6-26-20(15-19)10-14-31-32-26/h1-6,15-18,27H,7-14H2,(H,28,29)
InChIKeyMPGWMFCZHUMUOX-UHFFFAOYSA-N
MW428.54 g/mol
LogP4.85
Rot. Bonds5

About 3-[2-[4-[3-(3,4-dihydro-1,2-benzodioxin-6-yl)-1H-pyrazol-5-yl]piperidin-1-yl]ethyl]-1H-indole

3-[2-[4-[3-(3,4-dihydro-1,2-benzodioxin-6-yl)-1H-pyrazol-5-yl]piperidin-1-yl]ethyl]-1H-indole (PubChem CID 22911485) has the molecular formula C26H28N4O2 and a molecular weight of 428.54 g/mol. Its IUPAC name is 3-[2-[4-[3-(3,4-dihydro-1,2-benzodioxin-6-yl)-1H-pyrazol-5-yl]piperidin-1-yl]ethyl]-1H-indole.

Molecular Properties

Compound Name3-[2-[4-[3-(3,4-dihydro-1,2-benzodioxin-6-yl)-1H-pyrazol-5-yl]piperidin-1-yl]ethyl]-1H-indole
PubChem CID22911485
Molecular FormulaC26H28N4O2
Molecular Weight428.54 g/mol
Exact Mass428.22
IUPAC Name3-[2-[4-[3-(3,4-dihydro-1,2-benzodioxin-6-yl)-1H-pyrazol-5-yl]piperidin-1-yl]ethyl]-1H-indole
SMILESc1ccc2c(CCN3CCC(c4cc(-c5ccc6c(c5)CCOO6)n[nH]4)CC3)c[nH]c2c1
InChIInChI=1S/C26H28N4O2/c1-2-4-23-22(3-1)21(17-27-23)9-13-30-11-7-18(8-12-30)24-16-25(29-28-24)19-5-6-26-20(15-19)10-14-31-32-26/h1-6,15-18,27H,7-14H2,(H,28,29)
InChIKeyMPGWMFCZHUMUOX-UHFFFAOYSA-N
XLogP4.85
TPSA66.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-2-[1-[2-(1H-indol-3-yl)ethyl]piperidin-4-yl]-1H-indole
CID 22364686
3-(2-pyrrolidin-1-ylethyl)-1H-indole
CID 26393
4-[2-(1H-indol-3-yl)ethyl]piperazine-1-carbaldehyde
CID 91084591
1-[1-[2-(1H-indol-3-yl)ethyl]piperidin-4-yl]pyrrolidin-2-one
CID 56872329
cyclopropyl-[4-[2-(1H-indol-3-yl)ethyl]piperazin-1-yl]methanone
CID 110602085
3-[3-[4-(2-phenylethyl)piperazin-1-yl]propyl]-1H-indole
CID 19610450
3-[2-[4-(3-chlorophenoxy)piperidin-1-yl]ethyl]-1H-indole
CID 21428727
N-cyclohexyl-4-[2-(1H-indol-3-yl)ethyl]piperazine-1-carboxamide
CID 110412461
4-[2-(1H-indol-3-yl)ethyl]-1,4-thiazinane 1,1-dioxide
CID 2767993
3-[2-(4,4-difluoropiperidin-1-yl)ethyl]-1H-indole
CID 117007752
2-(1H-indol-3-yl)-1-[4-[2-(1H-indol-3-yl)ethyl]piperazin-1-yl]ethanone
CID 110412445
7-[[1-[3-(1H-indol-3-yl)propyl]pyrrolidin-3-yl]methyl]-5,6,8,9-tetrahydro-[1,3]dioxolo[4,5-h][3]benzazepine
CID 67918694

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[3-(3,4-dihydro-1,2-benzodioxin-6-yl)-1H-pyrazol-5-yl]piperidin-1-yl]ethyl]-1H-indole?
The IUPAC name of 3-[2-[4-[3-(3,4-dihydro-1,2-benzodioxin-6-yl)-1H-pyrazol-5-yl]piperidin-1-yl]ethyl]-1H-indole (CID 22911485) is 3-[2-[4-[3-(3,4-dihydro-1,2-benzodioxin-6-yl)-1H-pyrazol-5-yl]piperidin-1-yl]ethyl]-1H-indole.
What is the SMILES notation for 3-[2-[4-[3-(3,4-dihydro-1,2-benzodioxin-6-yl)-1H-pyrazol-5-yl]piperidin-1-yl]ethyl]-1H-indole?
The canonical SMILES for 3-[2-[4-[3-(3,4-dihydro-1,2-benzodioxin-6-yl)-1H-pyrazol-5-yl]piperidin-1-yl]ethyl]-1H-indole is c1ccc2c(CCN3CCC(c4cc(-c5ccc6c(c5)CCOO6)n[nH]4)CC3)c[nH]c2c1.
What is the InChIKey of 3-[2-[4-[3-(3,4-dihydro-1,2-benzodioxin-6-yl)-1H-pyrazol-5-yl]piperidin-1-yl]ethyl]-1H-indole?
The InChIKey is MPGWMFCZHUMUOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O2/c1-2-4-23-22(3-1)21(17-27-23)9-13-30-11-7-18(8-12-30)24-16-25(29-28-24)19-5-6-26-20(15-19)10-14-31-32-26/h1-6,15-18,27H,7-14H2,(H,28,29).
What are the key properties of 3-[2-[4-[3-(3,4-dihydro-1,2-benzodioxin-6-yl)-1H-pyrazol-5-yl]piperidin-1-yl]ethyl]-1H-indole?
3-[2-[4-[3-(3,4-dihydro-1,2-benzodioxin-6-yl)-1H-pyrazol-5-yl]piperidin-1-yl]ethyl]-1H-indole has a molecular weight of 428.54 g/mol, XLogP of 4.85, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[3-(3,4-dihydro-1,2-benzodioxin-6-yl)-1H-pyrazol-5-yl]piperidin-1-yl]ethyl]-1H-indole is sourced from PubChem (CID 22911485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).