(3S)-5-bromo-1-butyl-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]indol-2-one

C19H20BrNO3S — CID 40873861

IUPAC(3S)-5-bromo-1-butyl-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]indol-2-one
SMILESCCCCN1C(=O)[C@](O)(CC(=O)c2ccc(C)s2)c2cc(Br)ccc21
InChIInChI=1S/C19H20BrNO3S/c1-3-4-9-21-15-7-6-13(20)10-14(15)19(24,18(21)23)11-16(22)17-8-5-12(2)25-17/h5-8,10,24H,3-4,9,11H2,1-2H3/t19-/m0/s1
InChIKeyWDLWRRZQAYOENL-IBGZPJMESA-N
MW422.34 g/mol
LogP4.43
Rot. Bonds6

About (3S)-5-bromo-1-butyl-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]indol-2-one

(3S)-5-bromo-1-butyl-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]indol-2-one (PubChem CID 40873861) has the molecular formula C19H20BrNO3S and a molecular weight of 422.34 g/mol. Its IUPAC name is (3S)-5-bromo-1-butyl-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]indol-2-one.

Molecular Properties

Compound Name(3S)-5-bromo-1-butyl-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]indol-2-one
PubChem CID40873861
Molecular FormulaC19H20BrNO3S
Molecular Weight422.34 g/mol
Exact Mass421.03
IUPAC Name(3S)-5-bromo-1-butyl-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]indol-2-one
SMILESCCCCN1C(=O)[C@](O)(CC(=O)c2ccc(C)s2)c2cc(Br)ccc21
InChIInChI=1S/C19H20BrNO3S/c1-3-4-9-21-15-7-6-13(20)10-14(15)19(24,18(21)23)11-16(22)17-8-5-12(2)25-17/h5-8,10,24H,3-4,9,11H2,1-2H3/t19-/m0/s1
InChIKeyWDLWRRZQAYOENL-IBGZPJMESA-N
XLogP4.43
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.34
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S)-5-bromo-1-butyl-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]indol-2-one with MolForge

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Related Compounds

5-bromo-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-1-propylindol-2-one
CID 5235892
(3R)-5-bromo-3-hydroxy-1-methyl-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]indol-2-one
CID 7281230
(3R)-5-bromo-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-1-prop-2-enylindol-2-one
CID 1266799
5-bromo-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]indol-2-one
CID 3625359
(3S)-5-bromo-1-butyl-3-hydroxy-3-[2-(2-methoxyphenyl)-2-oxoethyl]indol-2-one
CID 41138573
5-bromo-1-butyl-3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]indol-2-one
CID 3419310
(3S)-5-bromo-1-butyl-3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]indol-2-one
CID 98241999
(3S)-5-bromo-1-butyl-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 40873835
5-bromo-1-butyl-3-hydroxy-3-(2-naphthalen-2-yl-2-oxoethyl)indol-2-one
CID 17077544
(3S)-5-bromo-1-butyl-3-hydroxy-3-(2-oxo-2-pyridin-2-ylethyl)indol-2-one
CID 7013959
(3R)-5-bromo-1-butyl-3-hydroxy-3-[2-(3-methoxyphenyl)-2-oxoethyl]indol-2-one
CID 41138575
(3S)-5-bromo-3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-hydroxy-1-(2-phenylethyl)indol-2-one
CID 98168710

Frequently Asked Questions

What is the IUPAC name of (3S)-5-bromo-1-butyl-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]indol-2-one?
The IUPAC name of (3S)-5-bromo-1-butyl-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]indol-2-one (CID 40873861) is (3S)-5-bromo-1-butyl-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]indol-2-one.
What is the SMILES notation for (3S)-5-bromo-1-butyl-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]indol-2-one?
The canonical SMILES for (3S)-5-bromo-1-butyl-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]indol-2-one is CCCCN1C(=O)[C@](O)(CC(=O)c2ccc(C)s2)c2cc(Br)ccc21.
What is the InChIKey of (3S)-5-bromo-1-butyl-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]indol-2-one?
The InChIKey is WDLWRRZQAYOENL-IBGZPJMESA-N. The full InChI is InChI=1S/C19H20BrNO3S/c1-3-4-9-21-15-7-6-13(20)10-14(15)19(24,18(21)23)11-16(22)17-8-5-12(2)25-17/h5-8,10,24H,3-4,9,11H2,1-2H3/t19-/m0/s1.
What are the key properties of (3S)-5-bromo-1-butyl-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]indol-2-one?
(3S)-5-bromo-1-butyl-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]indol-2-one has a molecular weight of 422.34 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-bromo-1-butyl-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]indol-2-one is sourced from PubChem (CID 40873861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).