(4R)-4-(5-bromothiophen-2-yl)-4-(1H-indol-3-yl)butan-2-one

C16H14BrNOS — CID 122209106

IUPAC(4R)-4-(5-bromothiophen-2-yl)-4-(1H-indol-3-yl)butan-2-one
SMILESCC(=O)C[C@@H](c1ccc(Br)s1)c1c[nH]c2ccccc12
InChIInChI=1S/C16H14BrNOS/c1-10(19)8-12(15-6-7-16(17)20-15)13-9-18-14-5-3-2-4-11(13)14/h2-7,9,12,18H,8H2,1H3/t12-/m1/s1
InChIKeyAWMVNNZMZMQNLR-GFCCVEGCSA-N
MW348.27 g/mol
LogP5.10
Rot. Bonds4

About (4R)-4-(5-bromothiophen-2-yl)-4-(1H-indol-3-yl)butan-2-one

(4R)-4-(5-bromothiophen-2-yl)-4-(1H-indol-3-yl)butan-2-one (PubChem CID 122209106) has the molecular formula C16H14BrNOS and a molecular weight of 348.27 g/mol. Its IUPAC name is (4R)-4-(5-bromothiophen-2-yl)-4-(1H-indol-3-yl)butan-2-one.

Molecular Properties

Compound Name(4R)-4-(5-bromothiophen-2-yl)-4-(1H-indol-3-yl)butan-2-one
PubChem CID122209106
Molecular FormulaC16H14BrNOS
Molecular Weight348.27 g/mol
Exact Mass347.00
IUPAC Name(4R)-4-(5-bromothiophen-2-yl)-4-(1H-indol-3-yl)butan-2-one
SMILESCC(=O)C[C@@H](c1ccc(Br)s1)c1c[nH]c2ccccc12
InChIInChI=1S/C16H14BrNOS/c1-10(19)8-12(15-6-7-16(17)20-15)13-9-18-14-5-3-2-4-11(13)14/h2-7,9,12,18H,8H2,1H3/t12-/m1/s1
InChIKeyAWMVNNZMZMQNLR-GFCCVEGCSA-N
XLogP5.10
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.27
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4R)-4-(1H-indol-3-yl)-4-thiophen-2-ylbutan-2-one
CID 102274489
2-(5-bromothiophen-2-yl)-2-(5-methyl-1H-indol-3-yl)ethanamine
CID 83987534
N-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]acetamide
CID 42904642
(3S)-3-(1H-indol-3-yl)pentanoic acid
CID 7446864
3-(1H-indol-3-yl)pentanoic acid
CID 12616752
(3S)-3-azaniumyl-3-(1H-indol-3-yl)propanoate
CID 42553560
2-(1H-indol-3-yl)butanedioic acid
CID 588708
N-[1-(1H-indol-3-yl)ethyl]-N-methylacetamide
CID 50916095
2-(1H-indol-3-yl)-4-methylpentanoic acid
CID 83644825
3-(4-fluorophenyl)-3-(1H-indol-3-yl)propanoic acid
CID 3550541
(3R)-1-(4-bromophenyl)-3-(1H-indol-3-yl)butan-1-one
CID 16726471
(3S)-1-(4-bromophenyl)-3-(1H-indol-3-yl)butan-1-one
CID 102311824

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(5-bromothiophen-2-yl)-4-(1H-indol-3-yl)butan-2-one?
The IUPAC name of (4R)-4-(5-bromothiophen-2-yl)-4-(1H-indol-3-yl)butan-2-one (CID 122209106) is (4R)-4-(5-bromothiophen-2-yl)-4-(1H-indol-3-yl)butan-2-one.
What is the SMILES notation for (4R)-4-(5-bromothiophen-2-yl)-4-(1H-indol-3-yl)butan-2-one?
The canonical SMILES for (4R)-4-(5-bromothiophen-2-yl)-4-(1H-indol-3-yl)butan-2-one is CC(=O)C[C@@H](c1ccc(Br)s1)c1c[nH]c2ccccc12.
What is the InChIKey of (4R)-4-(5-bromothiophen-2-yl)-4-(1H-indol-3-yl)butan-2-one?
The InChIKey is AWMVNNZMZMQNLR-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H14BrNOS/c1-10(19)8-12(15-6-7-16(17)20-15)13-9-18-14-5-3-2-4-11(13)14/h2-7,9,12,18H,8H2,1H3/t12-/m1/s1.
What are the key properties of (4R)-4-(5-bromothiophen-2-yl)-4-(1H-indol-3-yl)butan-2-one?
(4R)-4-(5-bromothiophen-2-yl)-4-(1H-indol-3-yl)butan-2-one has a molecular weight of 348.27 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(5-bromothiophen-2-yl)-4-(1H-indol-3-yl)butan-2-one is sourced from PubChem (CID 122209106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).