[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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Related Compounds

N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-N-methyl-1,3-benzodioxole-5-carboxamide
CID 42743652
4-Chloro-1-(2-methoxy-ethyl)-1H-indole-3-carboxylic acid (benzo [1,3] dioxol-5-ylmethyl)-amide
CID 121406300
6-chloro-5-(3,4-dimethoxyphenyl)-1H-indole-3-carboxylic acid
CID 86698667
(S)-6-chloro-5-(3-methoxy-4-(pyrrolidin-2-ylmethoxy)phenyl)-1H-indole-3-carboxylic acid
CID 86698698
6-chloro-5-[4-(3-hydroxypropoxy)-3-methoxyphenyl]-1H-indole-3-carboxylic acid
CID 86698708
6-Chloro-5-[4-[3-(4-methyl-3-oxo-1-piperazinyl)propoxy]phenyl]-1h-indole-3-carboxylic acid
CID 90421956
Piperonylamide, N-(1-(2-indol-3-ylethyl)-4-piperidyl)-
CID 213632
1-(4-(benzo[d][1,3]dioxol-5-ylmethyl)piperazin-1-yl)-2-(1H-indol-3-yl)ethane-1,2-dione
CID 7117406
1,3-benzodioxol-5-yl-(6-chloro-1H-indol-3-yl)methanone
CID 43342028
5-(4-Chlorophenyl)-1,5-dihydro-3-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-4-(4-methoxybenzoyl)-2H-pyrrol-2-one
CID 6001895
5-chloro-N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-1H-indole-7-carboxamide
CID 91179987
5-[2-(6-chloro-1H-indol-3-yl)acetyl]-2-[hydroxy-[3-methoxy-4-(trifluoromethoxy)phenyl]methyl]-N-[(2S)-1-(methylamino)-1-oxo-5-phenylpentan-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide
CID 166554286

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).