1-(1,3-benzodioxol-5-yl)-1-(1,6-dimethylindol-3-yl)-1-hydroxypropan-2-one

C20H19NO4 — CID 18738861

IUPAC1-(1,3-benzodioxol-5-yl)-1-(1,6-dimethylindol-3-yl)-1-hydroxypropan-2-one
SMILESCC(=O)C(O)(c1ccc2c(c1)OCO2)c1cn(C)c2cc(C)ccc12
InChIInChI=1S/C20H19NO4/c1-12-4-6-15-16(10-21(3)17(15)8-12)20(23,13(2)22)14-5-7-18-19(9-14)25-11-24-18/h4-10,23H,11H2,1-3H3
InChIKeyBVZRWDINCDNOPN-UHFFFAOYSA-N
MW337.38 g/mol
LogP3.04
Rot. Bonds3

About 1-(1,3-benzodioxol-5-yl)-1-(1,6-dimethylindol-3-yl)-1-hydroxypropan-2-one

1-(1,3-benzodioxol-5-yl)-1-(1,6-dimethylindol-3-yl)-1-hydroxypropan-2-one (PubChem CID 18738861) has the molecular formula C20H19NO4 and a molecular weight of 337.38 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-1-(1,6-dimethylindol-3-yl)-1-hydroxypropan-2-one.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-1-(1,6-dimethylindol-3-yl)-1-hydroxypropan-2-one
PubChem CID18738861
Molecular FormulaC20H19NO4
Molecular Weight337.38 g/mol
Exact Mass337.13
IUPAC Name1-(1,3-benzodioxol-5-yl)-1-(1,6-dimethylindol-3-yl)-1-hydroxypropan-2-one
SMILESCC(=O)C(O)(c1ccc2c(c1)OCO2)c1cn(C)c2cc(C)ccc12
InChIInChI=1S/C20H19NO4/c1-12-4-6-15-16(10-21(3)17(15)8-12)20(23,13(2)22)14-5-7-18-19(9-14)25-11-24-18/h4-10,23H,11H2,1-3H3
InChIKeyBVZRWDINCDNOPN-UHFFFAOYSA-N
XLogP3.04
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(5-methyl-[1,3]dioxolo[4,5-f]indol-7-yl)ethanone
CID 11171971
2-(1,3-benzodioxol-5-yl)propan-2-ol
CID 11819632
5-methyl-1,3-benzodioxole
CID 142082223
N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-4-methylbenzenesulfonamide
CID 90497776
1-(1,6-dimethylindol-3-yl)-2,2-difluoroethanone
CID 103513702
2-(1,3-benzodioxol-5-yl)-2-methylsulfanylpropanoic acid
CID 82236670
2-[2-(1,3-benzodioxol-5-yl)propan-2-ylsulfanyl]acetic acid
CID 14514907
methane;5-methyl-1,3-benzodioxole;1,4-xylene
CID 160857167
(1,6-dimethylindol-3-yl)-trimethylsilane
CID 177474758
2-(1,3-benzodioxol-5-yl)-1-bromo-1,1-difluoropropan-2-ol
CID 107140483
(1S)-1-(1,3-benzodioxol-5-yl)-1-cyclopropylethanol
CID 97294109
2-methyl-2-(6-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]indol-8-yl)propanoic acid
CID 98033683

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-1-(1,6-dimethylindol-3-yl)-1-hydroxypropan-2-one?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-1-(1,6-dimethylindol-3-yl)-1-hydroxypropan-2-one (CID 18738861) is 1-(1,3-benzodioxol-5-yl)-1-(1,6-dimethylindol-3-yl)-1-hydroxypropan-2-one.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-1-(1,6-dimethylindol-3-yl)-1-hydroxypropan-2-one?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-1-(1,6-dimethylindol-3-yl)-1-hydroxypropan-2-one is CC(=O)C(O)(c1ccc2c(c1)OCO2)c1cn(C)c2cc(C)ccc12.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-1-(1,6-dimethylindol-3-yl)-1-hydroxypropan-2-one?
The InChIKey is BVZRWDINCDNOPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO4/c1-12-4-6-15-16(10-21(3)17(15)8-12)20(23,13(2)22)14-5-7-18-19(9-14)25-11-24-18/h4-10,23H,11H2,1-3H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-1-(1,6-dimethylindol-3-yl)-1-hydroxypropan-2-one?
1-(1,3-benzodioxol-5-yl)-1-(1,6-dimethylindol-3-yl)-1-hydroxypropan-2-one has a molecular weight of 337.38 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-1-(1,6-dimethylindol-3-yl)-1-hydroxypropan-2-one is sourced from PubChem (CID 18738861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).