(3S)-5-bromo-1-butyl-3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]indol-2-one

C20H19BrINO3 — CID 98241999

IUPAC(3S)-5-bromo-1-butyl-3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]indol-2-one
SMILESCCCCN1C(=O)[C@](O)(CC(=O)c2ccc(I)cc2)c2cc(Br)ccc21
InChIInChI=1S/C20H19BrINO3/c1-2-3-10-23-17-9-6-14(21)11-16(17)20(26,19(23)25)12-18(24)13-4-7-15(22)8-5-13/h4-9,11,26H,2-3,10,12H2,1H3/t20-/m0/s1
InChIKeyNRTKBXXHCXIJEY-FQEVSTJZSA-N
MW528.18 g/mol
LogP4.66
Rot. Bonds6

About (3S)-5-bromo-1-butyl-3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]indol-2-one

(3S)-5-bromo-1-butyl-3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]indol-2-one (PubChem CID 98241999) has the molecular formula C20H19BrINO3 and a molecular weight of 528.18 g/mol. Its IUPAC name is (3S)-5-bromo-1-butyl-3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]indol-2-one.

Molecular Properties

Compound Name(3S)-5-bromo-1-butyl-3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]indol-2-one
PubChem CID98241999
Molecular FormulaC20H19BrINO3
Molecular Weight528.18 g/mol
Exact Mass526.96
IUPAC Name(3S)-5-bromo-1-butyl-3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]indol-2-one
SMILESCCCCN1C(=O)[C@](O)(CC(=O)c2ccc(I)cc2)c2cc(Br)ccc21
InChIInChI=1S/C20H19BrINO3/c1-2-3-10-23-17-9-6-14(21)11-16(17)20(26,19(23)25)12-18(24)13-4-7-15(22)8-5-13/h4-9,11,26H,2-3,10,12H2,1H3/t20-/m0/s1
InChIKeyNRTKBXXHCXIJEY-FQEVSTJZSA-N
XLogP4.66
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.18
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

5-bromo-1-butyl-3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]indol-2-one
CID 3419310
5-bromo-1-butyl-3-hydroxy-3-(2-naphthalen-2-yl-2-oxoethyl)indol-2-one
CID 17077544
(3R)-5-bromo-3-[2-(4-fluorophenyl)-2-oxoethyl]-3-hydroxy-1-propylindol-2-one
CID 7013573
(3R)-5-bromo-3-hydroxy-3-phenacyl-1-propylindol-2-one
CID 7357384
(3S)-5-bromo-1-butyl-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 40873835
(3R)-5-bromo-1-butyl-3-hydroxy-3-[2-(3-methoxyphenyl)-2-oxoethyl]indol-2-one
CID 41138575
(3R)-1-benzyl-5-bromo-3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]indol-2-one
CID 98168699
(3R)-5-bromo-1-butyl-3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]indol-2-one
CID 27522855
(3S)-5-bromo-1-butyl-3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]indol-2-one
CID 27522856
(3S)-5-bromo-1-butyl-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]indol-2-one
CID 40873861
(3S)-5-bromo-1-butyl-3-hydroxy-3-(2-oxo-2-pyridin-2-ylethyl)indol-2-one
CID 7013959
5-bromo-1-ethyl-3-[2-(4-fluorophenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 17077572

Frequently Asked Questions

What is the IUPAC name of (3S)-5-bromo-1-butyl-3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]indol-2-one?
The IUPAC name of (3S)-5-bromo-1-butyl-3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]indol-2-one (CID 98241999) is (3S)-5-bromo-1-butyl-3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]indol-2-one.
What is the SMILES notation for (3S)-5-bromo-1-butyl-3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]indol-2-one?
The canonical SMILES for (3S)-5-bromo-1-butyl-3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]indol-2-one is CCCCN1C(=O)[C@](O)(CC(=O)c2ccc(I)cc2)c2cc(Br)ccc21.
What is the InChIKey of (3S)-5-bromo-1-butyl-3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]indol-2-one?
The InChIKey is NRTKBXXHCXIJEY-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H19BrINO3/c1-2-3-10-23-17-9-6-14(21)11-16(17)20(26,19(23)25)12-18(24)13-4-7-15(22)8-5-13/h4-9,11,26H,2-3,10,12H2,1H3/t20-/m0/s1.
What are the key properties of (3S)-5-bromo-1-butyl-3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]indol-2-one?
(3S)-5-bromo-1-butyl-3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]indol-2-one has a molecular weight of 528.18 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-bromo-1-butyl-3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]indol-2-one is sourced from PubChem (CID 98241999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).