[4-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-1-yl]-(6-chloro-1H-indol-3-yl)methanone

C21H19ClN2O4 — CID 59429643

IUPAC[4-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-1-yl]-(6-chloro-1H-indol-3-yl)methanone
SMILESO=C(c1c[nH]c2cc(Cl)ccc12)N1CCC(O)(c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C21H19ClN2O4/c22-14-2-3-15-16(11-23-17(15)10-14)20(25)24-7-5-21(26,6-8-24)13-1-4-18-19(9-13)28-12-27-18/h1-4,9-11,23,26H,5-8,12H2
InChIKeyGAYORLXCDIMQJQ-UHFFFAOYSA-N
MW398.85 g/mol
LogP3.67
Rot. Bonds2

About [4-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-1-yl]-(6-chloro-1H-indol-3-yl)methanone

[4-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-1-yl]-(6-chloro-1H-indol-3-yl)methanone (PubChem CID 59429643) has the molecular formula C21H19ClN2O4 and a molecular weight of 398.85 g/mol. Its IUPAC name is [4-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-1-yl]-(6-chloro-1H-indol-3-yl)methanone.

Molecular Properties

Compound Name[4-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-1-yl]-(6-chloro-1H-indol-3-yl)methanone
PubChem CID59429643
Molecular FormulaC21H19ClN2O4
Molecular Weight398.85 g/mol
Exact Mass398.10
IUPAC Name[4-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-1-yl]-(6-chloro-1H-indol-3-yl)methanone
SMILESO=C(c1c[nH]c2cc(Cl)ccc12)N1CCC(O)(c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C21H19ClN2O4/c22-14-2-3-15-16(11-23-17(15)10-14)20(25)24-7-5-21(26,6-8-24)13-1-4-18-19(9-13)28-12-27-18/h1-4,9-11,23,26H,5-8,12H2
InChIKeyGAYORLXCDIMQJQ-UHFFFAOYSA-N
XLogP3.67
TPSA74.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.85
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-1-yl]-(6-chloro-1H-indol-3-yl)methanone?
The IUPAC name of [4-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-1-yl]-(6-chloro-1H-indol-3-yl)methanone (CID 59429643) is [4-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-1-yl]-(6-chloro-1H-indol-3-yl)methanone.
What is the SMILES notation for [4-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-1-yl]-(6-chloro-1H-indol-3-yl)methanone?
The canonical SMILES for [4-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-1-yl]-(6-chloro-1H-indol-3-yl)methanone is O=C(c1c[nH]c2cc(Cl)ccc12)N1CCC(O)(c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of [4-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-1-yl]-(6-chloro-1H-indol-3-yl)methanone?
The InChIKey is GAYORLXCDIMQJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O4/c22-14-2-3-15-16(11-23-17(15)10-14)20(25)24-7-5-21(26,6-8-24)13-1-4-18-19(9-13)28-12-27-18/h1-4,9-11,23,26H,5-8,12H2.
What are the key properties of [4-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-1-yl]-(6-chloro-1H-indol-3-yl)methanone?
[4-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-1-yl]-(6-chloro-1H-indol-3-yl)methanone has a molecular weight of 398.85 g/mol, XLogP of 3.67, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-1-yl]-(6-chloro-1H-indol-3-yl)methanone is sourced from PubChem (CID 59429643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).