1-[6-chloro-5-[4-(2,2-dimethyl-1,3-dioxan-5-yl)phenyl]-2-hydroxy-1H-indol-3-yl]ethanone

C22H22ClNO4 — CID 137484119

IUPAC1-[6-chloro-5-[4-(2,2-dimethyl-1,3-dioxan-5-yl)phenyl]-2-hydroxy-1H-indol-3-yl]ethanone
SMILESCC(=O)c1c(O)[nH]c2cc(Cl)c(-c3ccc(C4COC(C)(C)OC4)cc3)cc12
InChIInChI=1S/C22H22ClNO4/c1-12(25)20-17-8-16(18(23)9-19(17)24-21(20)26)14-6-4-13(5-7-14)15-10-27-22(2,3)28-11-15/h4-9,15,24,26H,10-11H2,1-3H3
InChIKeyLCXQHNNEPXGMRK-UHFFFAOYSA-N
MW399.87 g/mol
LogP5.26
Rot. Bonds3

About 1-[6-chloro-5-[4-(2,2-dimethyl-1,3-dioxan-5-yl)phenyl]-2-hydroxy-1H-indol-3-yl]ethanone

1-[6-chloro-5-[4-(2,2-dimethyl-1,3-dioxan-5-yl)phenyl]-2-hydroxy-1H-indol-3-yl]ethanone (PubChem CID 137484119) has the molecular formula C22H22ClNO4 and a molecular weight of 399.87 g/mol. Its IUPAC name is 1-[6-chloro-5-[4-(2,2-dimethyl-1,3-dioxan-5-yl)phenyl]-2-hydroxy-1H-indol-3-yl]ethanone.

Molecular Properties

Compound Name1-[6-chloro-5-[4-(2,2-dimethyl-1,3-dioxan-5-yl)phenyl]-2-hydroxy-1H-indol-3-yl]ethanone
PubChem CID137484119
Molecular FormulaC22H22ClNO4
Molecular Weight399.87 g/mol
Exact Mass399.12
IUPAC Name1-[6-chloro-5-[4-(2,2-dimethyl-1,3-dioxan-5-yl)phenyl]-2-hydroxy-1H-indol-3-yl]ethanone
SMILESCC(=O)c1c(O)[nH]c2cc(Cl)c(-c3ccc(C4COC(C)(C)OC4)cc3)cc12
InChIInChI=1S/C22H22ClNO4/c1-12(25)20-17-8-16(18(23)9-19(17)24-21(20)26)14-6-4-13(5-7-14)15-10-27-22(2,3)28-11-15/h4-9,15,24,26H,10-11H2,1-3H3
InChIKeyLCXQHNNEPXGMRK-UHFFFAOYSA-N
XLogP5.26
TPSA71.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.87
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[6-chloro-5-[4-(2,2-dimethyl-1,3-dioxan-5-yl)phenyl]-2-hydroxy-1H-indol-3-yl]ethanone?
The IUPAC name of 1-[6-chloro-5-[4-(2,2-dimethyl-1,3-dioxan-5-yl)phenyl]-2-hydroxy-1H-indol-3-yl]ethanone (CID 137484119) is 1-[6-chloro-5-[4-(2,2-dimethyl-1,3-dioxan-5-yl)phenyl]-2-hydroxy-1H-indol-3-yl]ethanone.
What is the SMILES notation for 1-[6-chloro-5-[4-(2,2-dimethyl-1,3-dioxan-5-yl)phenyl]-2-hydroxy-1H-indol-3-yl]ethanone?
The canonical SMILES for 1-[6-chloro-5-[4-(2,2-dimethyl-1,3-dioxan-5-yl)phenyl]-2-hydroxy-1H-indol-3-yl]ethanone is CC(=O)c1c(O)[nH]c2cc(Cl)c(-c3ccc(C4COC(C)(C)OC4)cc3)cc12.
What is the InChIKey of 1-[6-chloro-5-[4-(2,2-dimethyl-1,3-dioxan-5-yl)phenyl]-2-hydroxy-1H-indol-3-yl]ethanone?
The InChIKey is LCXQHNNEPXGMRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClNO4/c1-12(25)20-17-8-16(18(23)9-19(17)24-21(20)26)14-6-4-13(5-7-14)15-10-27-22(2,3)28-11-15/h4-9,15,24,26H,10-11H2,1-3H3.
What are the key properties of 1-[6-chloro-5-[4-(2,2-dimethyl-1,3-dioxan-5-yl)phenyl]-2-hydroxy-1H-indol-3-yl]ethanone?
1-[6-chloro-5-[4-(2,2-dimethyl-1,3-dioxan-5-yl)phenyl]-2-hydroxy-1H-indol-3-yl]ethanone has a molecular weight of 399.87 g/mol, XLogP of 5.26, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-chloro-5-[4-(2,2-dimethyl-1,3-dioxan-5-yl)phenyl]-2-hydroxy-1H-indol-3-yl]ethanone is sourced from PubChem (CID 137484119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).