(3S)-1-(4-bromophenyl)-3-(1H-indol-3-yl)butan-1-one

C18H16BrNO — CID 102311824

IUPAC(3S)-1-(4-bromophenyl)-3-(1H-indol-3-yl)butan-1-one
SMILESC[C@@H](CC(=O)c1ccc(Br)cc1)c1c[nH]c2ccccc12
InChIInChI=1S/C18H16BrNO/c1-12(10-18(21)13-6-8-14(19)9-7-13)16-11-20-17-5-3-2-4-15(16)17/h2-9,11-12,20H,10H2,1H3/t12-/m0/s1
InChIKeyKLJWEEKEOBAKHQ-LBPRGKRZSA-N
MW342.24 g/mol
LogP5.31
Rot. Bonds4

About (3S)-1-(4-bromophenyl)-3-(1H-indol-3-yl)butan-1-one

(3S)-1-(4-bromophenyl)-3-(1H-indol-3-yl)butan-1-one (PubChem CID 102311824) has the molecular formula C18H16BrNO and a molecular weight of 342.24 g/mol. Its IUPAC name is (3S)-1-(4-bromophenyl)-3-(1H-indol-3-yl)butan-1-one.

Molecular Properties

Compound Name(3S)-1-(4-bromophenyl)-3-(1H-indol-3-yl)butan-1-one
PubChem CID102311824
Molecular FormulaC18H16BrNO
Molecular Weight342.24 g/mol
Exact Mass341.04
IUPAC Name(3S)-1-(4-bromophenyl)-3-(1H-indol-3-yl)butan-1-one
SMILESC[C@@H](CC(=O)c1ccc(Br)cc1)c1c[nH]c2ccccc12
InChIInChI=1S/C18H16BrNO/c1-12(10-18(21)13-6-8-14(19)9-7-13)16-11-20-17-5-3-2-4-15(16)17/h2-9,11-12,20H,10H2,1H3/t12-/m0/s1
InChIKeyKLJWEEKEOBAKHQ-LBPRGKRZSA-N
XLogP5.31
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.24
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(3R)-1-(4-bromophenyl)-3-(1H-indol-3-yl)butan-1-one
CID 16726471
(3R)-3-(6-methyl-1H-indol-3-yl)-1-phenylbutan-1-one
CID 71519294
(2R)-2-(1H-indol-3-yl)-4-(4-methylphenyl)-4-oxobutanoic acid
CID 927890
1-(4-bromophenyl)-3-phenylbutan-1-one
CID 143974800
(NZ)-N-[1-(4-bromophenyl)-2,2-bis(1H-indol-3-yl)ethylidene]hydroxylamine
CID 85469647
(3R)-3-(1H-indol-3-yl)butan-1-ol
CID 93483686
(3R)-3-(5-bromo-1H-indol-3-yl)-1,3-diphenylpropan-1-one
CID 50901334
2-(1H-indol-3-yl)propan-1-amine
CID 6452095
(2S)-4-[(4-bromobenzoyl)hydrazinylidene]-2-(1H-indol-3-yl)-4-phenylbutanoic acid
CID 129441168
(2S)-4-(4-bromophenyl)imino-2-(1H-indol-3-yl)-4-phenylbutanoic acid
CID 1378766
2-(1H-indol-3-yl)propan-1-amine;hydrochloride
CID 11970278
(2S,3S)-3-(1H-indol-3-yl)butan-2-ol
CID 130705083

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-bromophenyl)-3-(1H-indol-3-yl)butan-1-one?
The IUPAC name of (3S)-1-(4-bromophenyl)-3-(1H-indol-3-yl)butan-1-one (CID 102311824) is (3S)-1-(4-bromophenyl)-3-(1H-indol-3-yl)butan-1-one.
What is the SMILES notation for (3S)-1-(4-bromophenyl)-3-(1H-indol-3-yl)butan-1-one?
The canonical SMILES for (3S)-1-(4-bromophenyl)-3-(1H-indol-3-yl)butan-1-one is C[C@@H](CC(=O)c1ccc(Br)cc1)c1c[nH]c2ccccc12.
What is the InChIKey of (3S)-1-(4-bromophenyl)-3-(1H-indol-3-yl)butan-1-one?
The InChIKey is KLJWEEKEOBAKHQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H16BrNO/c1-12(10-18(21)13-6-8-14(19)9-7-13)16-11-20-17-5-3-2-4-15(16)17/h2-9,11-12,20H,10H2,1H3/t12-/m0/s1.
What are the key properties of (3S)-1-(4-bromophenyl)-3-(1H-indol-3-yl)butan-1-one?
(3S)-1-(4-bromophenyl)-3-(1H-indol-3-yl)butan-1-one has a molecular weight of 342.24 g/mol, XLogP of 5.31, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-bromophenyl)-3-(1H-indol-3-yl)butan-1-one is sourced from PubChem (CID 102311824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).