3-(1,3-benzodioxol-5-yl)-3-(5-bromo-1H-indol-3-yl)-1-phenylpropan-1-one

C24H18BrNO3 — CID 101415572

IUPAC3-(1,3-benzodioxol-5-yl)-3-(5-bromo-1H-indol-3-yl)-1-phenylpropan-1-one
SMILESO=C(CC(c1ccc2c(c1)OCO2)c1c[nH]c2ccc(Br)cc12)c1ccccc1
InChIInChI=1S/C24H18BrNO3/c25-17-7-8-21-19(11-17)20(13-26-21)18(12-22(27)15-4-2-1-3-5-15)16-6-9-23-24(10-16)29-14-28-23/h1-11,13,18,26H,12,14H2
InChIKeyDKAQYWQHOHFSEK-UHFFFAOYSA-N
MW448.32 g/mol
LogP6.06
Rot. Bonds5

About 3-(1,3-benzodioxol-5-yl)-3-(5-bromo-1H-indol-3-yl)-1-phenylpropan-1-one

3-(1,3-benzodioxol-5-yl)-3-(5-bromo-1H-indol-3-yl)-1-phenylpropan-1-one (PubChem CID 101415572) has the molecular formula C24H18BrNO3 and a molecular weight of 448.32 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-3-(5-bromo-1H-indol-3-yl)-1-phenylpropan-1-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-3-(5-bromo-1H-indol-3-yl)-1-phenylpropan-1-one
PubChem CID101415572
Molecular FormulaC24H18BrNO3
Molecular Weight448.32 g/mol
Exact Mass447.05
IUPAC Name3-(1,3-benzodioxol-5-yl)-3-(5-bromo-1H-indol-3-yl)-1-phenylpropan-1-one
SMILESO=C(CC(c1ccc2c(c1)OCO2)c1c[nH]c2ccc(Br)cc12)c1ccccc1
InChIInChI=1S/C24H18BrNO3/c25-17-7-8-21-19(11-17)20(13-26-21)18(12-22(27)15-4-2-1-3-5-15)16-6-9-23-24(10-16)29-14-28-23/h1-11,13,18,26H,12,14H2
InChIKeyDKAQYWQHOHFSEK-UHFFFAOYSA-N
XLogP6.06
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.32
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-(5-bromo-1H-indol-3-yl)-1,3-diphenylpropan-1-one
CID 50901334
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1H-indol-3-yl)propanoic acid
CID 42656837
[(2R)-2-(1,3-benzodioxol-5-yl)-2-(1H-indol-3-yl)ethyl]azanium
CID 8022812
(3R)-3-(1H-indol-3-yl)-3-naphthalen-2-yl-1-phenylpropan-1-one
CID 139224809
ethyl 4-[(3R)-3-(1,3-benzodioxol-5-yl)-3-(1H-indol-3-yl)propanoyl]piperazine-1-carboxylate
CID 93122139
3-(1,3-benzodioxol-5-yl)-3-(1H-indol-3-yl)-N-(2-piperidin-1-ylethyl)propanamide
CID 46131354
(2R)-2-(5-bromo-1H-indol-3-yl)-2-phenylethanol
CID 10892445
(3S)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dichlorophenyl)-3-(1H-indol-3-yl)propanamide
CID 93122632
(3R)-3-(3-chlorophenyl)-3-(1H-indol-3-yl)-1-phenylpropan-1-one
CID 50901337
(3R)-1,3-diphenyl-3-(5-phenylmethoxy-1H-indol-3-yl)propan-1-one
CID 50901902
3-(1H-indol-3-yl)-3-(3-methoxyphenyl)-1-phenylpropan-1-one
CID 102170720
2-(5-bromo-1H-indol-3-yl)-2-hydroxyacetic acid
CID 115073394

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-3-(5-bromo-1H-indol-3-yl)-1-phenylpropan-1-one?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-3-(5-bromo-1H-indol-3-yl)-1-phenylpropan-1-one (CID 101415572) is 3-(1,3-benzodioxol-5-yl)-3-(5-bromo-1H-indol-3-yl)-1-phenylpropan-1-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-3-(5-bromo-1H-indol-3-yl)-1-phenylpropan-1-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-3-(5-bromo-1H-indol-3-yl)-1-phenylpropan-1-one is O=C(CC(c1ccc2c(c1)OCO2)c1c[nH]c2ccc(Br)cc12)c1ccccc1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-3-(5-bromo-1H-indol-3-yl)-1-phenylpropan-1-one?
The InChIKey is DKAQYWQHOHFSEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18BrNO3/c25-17-7-8-21-19(11-17)20(13-26-21)18(12-22(27)15-4-2-1-3-5-15)16-6-9-23-24(10-16)29-14-28-23/h1-11,13,18,26H,12,14H2.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-3-(5-bromo-1H-indol-3-yl)-1-phenylpropan-1-one?
3-(1,3-benzodioxol-5-yl)-3-(5-bromo-1H-indol-3-yl)-1-phenylpropan-1-one has a molecular weight of 448.32 g/mol, XLogP of 6.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-3-(5-bromo-1H-indol-3-yl)-1-phenylpropan-1-one is sourced from PubChem (CID 101415572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).