(3R)-5-bromo-1-butyl-3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]indol-2-one

C20H19BrN2O5 — CID 27522855

IUPAC(3R)-5-bromo-1-butyl-3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]indol-2-one
SMILESCCCCN1C(=O)[C@@](O)(CC(=O)c2cccc([N+](=O)[O-])c2)c2cc(Br)ccc21
InChIInChI=1S/C20H19BrN2O5/c1-2-3-9-22-17-8-7-14(21)11-16(17)20(26,19(22)25)12-18(24)13-5-4-6-15(10-13)23(27)28/h4-8,10-11,26H,2-3,9,12H2,1H3/t20-/m1/s1
InChIKeyZSQUEJRZYQORSN-HXUWFJFHSA-N
MW447.29 g/mol
LogP3.96
Rot. Bonds7

About (3R)-5-bromo-1-butyl-3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]indol-2-one

(3R)-5-bromo-1-butyl-3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]indol-2-one (PubChem CID 27522855) has the molecular formula C20H19BrN2O5 and a molecular weight of 447.29 g/mol. Its IUPAC name is (3R)-5-bromo-1-butyl-3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]indol-2-one.

Molecular Properties

Compound Name(3R)-5-bromo-1-butyl-3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]indol-2-one
PubChem CID27522855
Molecular FormulaC20H19BrN2O5
Molecular Weight447.29 g/mol
Exact Mass446.05
IUPAC Name(3R)-5-bromo-1-butyl-3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]indol-2-one
SMILESCCCCN1C(=O)[C@@](O)(CC(=O)c2cccc([N+](=O)[O-])c2)c2cc(Br)ccc21
InChIInChI=1S/C20H19BrN2O5/c1-2-3-9-22-17-8-7-14(21)11-16(17)20(26,19(22)25)12-18(24)13-5-4-6-15(10-13)23(27)28/h4-8,10-11,26H,2-3,9,12H2,1H3/t20-/m1/s1
InChIKeyZSQUEJRZYQORSN-HXUWFJFHSA-N
XLogP3.96
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.29
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3S)-5-bromo-1-butyl-3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]indol-2-one
CID 27522856
(3S)-5-bromo-3-hydroxy-1-methyl-3-[2-(3-nitrophenyl)-2-oxoethyl]indol-2-one
CID 7281198
(3R)-5-bromo-1-butyl-3-hydroxy-3-[2-(3-methoxyphenyl)-2-oxoethyl]indol-2-one
CID 41138575
(3R)-5-bromo-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]indol-2-one
CID 40878286
5-bromo-1-butyl-3-hydroxy-3-(2-naphthalen-2-yl-2-oxoethyl)indol-2-one
CID 17077544
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
(3R)-5-bromo-3-hydroxy-3-phenacyl-1-propylindol-2-one
CID 7357384
1-ethyl-3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]indol-2-one
CID 2910407
3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]-1-(3-phenylpropyl)indol-2-one
CID 3819208
(3R)-5-bromo-3-hydroxy-3-[2-(4-nitrophenyl)-2-oxoethyl]-1-(2-phenylethyl)indol-2-one
CID 27522889
(3S)-5-bromo-1-butyl-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 40873835

Frequently Asked Questions

What is the IUPAC name of (3R)-5-bromo-1-butyl-3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]indol-2-one?
The IUPAC name of (3R)-5-bromo-1-butyl-3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]indol-2-one (CID 27522855) is (3R)-5-bromo-1-butyl-3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]indol-2-one.
What is the SMILES notation for (3R)-5-bromo-1-butyl-3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]indol-2-one?
The canonical SMILES for (3R)-5-bromo-1-butyl-3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]indol-2-one is CCCCN1C(=O)[C@@](O)(CC(=O)c2cccc([N+](=O)[O-])c2)c2cc(Br)ccc21.
What is the InChIKey of (3R)-5-bromo-1-butyl-3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]indol-2-one?
The InChIKey is ZSQUEJRZYQORSN-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H19BrN2O5/c1-2-3-9-22-17-8-7-14(21)11-16(17)20(26,19(22)25)12-18(24)13-5-4-6-15(10-13)23(27)28/h4-8,10-11,26H,2-3,9,12H2,1H3/t20-/m1/s1.
What are the key properties of (3R)-5-bromo-1-butyl-3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]indol-2-one?
(3R)-5-bromo-1-butyl-3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]indol-2-one has a molecular weight of 447.29 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-bromo-1-butyl-3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]indol-2-one is sourced from PubChem (CID 27522855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).