(3R)-5-bromo-3-hydroxy-3-[2-oxo-2-(4-pyrrol-1-ylphenyl)ethyl]-1-prop-2-ynylindol-2-one

C23H17BrN2O3 — CID 1290348

IUPAC(3R)-5-bromo-3-hydroxy-3-[2-oxo-2-(4-pyrrol-1-ylphenyl)ethyl]-1-prop-2-ynylindol-2-one
SMILESC#CCN1C(=O)[C@@](O)(CC(=O)c2ccc(-n3cccc3)cc2)c2cc(Br)ccc21
InChIInChI=1S/C23H17BrN2O3/c1-2-11-26-20-10-7-17(24)14-19(20)23(29,22(26)28)15-21(27)16-5-8-18(9-6-16)25-12-3-4-13-25/h1,3-10,12-14,29H,11,15H2/t23-/m1/s1
InChIKeyKUROUHHVQHXYLJ-HSZRJFAPSA-N
MW449.30 g/mol
LogP3.68
Rot. Bonds5

About (3R)-5-bromo-3-hydroxy-3-[2-oxo-2-(4-pyrrol-1-ylphenyl)ethyl]-1-prop-2-ynylindol-2-one

(3R)-5-bromo-3-hydroxy-3-[2-oxo-2-(4-pyrrol-1-ylphenyl)ethyl]-1-prop-2-ynylindol-2-one (PubChem CID 1290348) has the molecular formula C23H17BrN2O3 and a molecular weight of 449.30 g/mol. Its IUPAC name is (3R)-5-bromo-3-hydroxy-3-[2-oxo-2-(4-pyrrol-1-ylphenyl)ethyl]-1-prop-2-ynylindol-2-one.

Molecular Properties

Compound Name(3R)-5-bromo-3-hydroxy-3-[2-oxo-2-(4-pyrrol-1-ylphenyl)ethyl]-1-prop-2-ynylindol-2-one
PubChem CID1290348
Molecular FormulaC23H17BrN2O3
Molecular Weight449.30 g/mol
Exact Mass448.04
IUPAC Name(3R)-5-bromo-3-hydroxy-3-[2-oxo-2-(4-pyrrol-1-ylphenyl)ethyl]-1-prop-2-ynylindol-2-one
SMILESC#CCN1C(=O)[C@@](O)(CC(=O)c2ccc(-n3cccc3)cc2)c2cc(Br)ccc21
InChIInChI=1S/C23H17BrN2O3/c1-2-11-26-20-10-7-17(24)14-19(20)23(29,22(26)28)15-21(27)16-5-8-18(9-6-16)25-12-3-4-13-25/h1,3-10,12-14,29H,11,15H2/t23-/m1/s1
InChIKeyKUROUHHVQHXYLJ-HSZRJFAPSA-N
XLogP3.68
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.30
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-3-[2-(4-ethylphenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one
CID 3443629
5-bromo-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one
CID 2938115
(3R)-5-bromo-3-[2-(furan-2-yl)-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one
CID 7013974
(3S)-5-bromo-3-[2-(4-bromophenyl)-2-oxoethyl]-3-hydroxy-1-(2-phenylethyl)indol-2-one
CID 124536071
5-bromo-1-[(4-bromophenyl)methyl]-3-[2-(4-bromophenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 17077849
5-bromo-1-ethyl-3-[2-(4-fluorophenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 17077572
(3R)-1-benzyl-5-chloro-3-hydroxy-3-[2-oxo-2-(4-pyrrol-1-ylphenyl)ethyl]indol-2-one
CID 7106116
3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1-prop-2-ynylindol-2-one
CID 2898172
(3S)-5-bromo-3-[2-(4-ethylphenyl)-2-oxoethyl]-3-hydroxy-1-(2-phenylethyl)indol-2-one
CID 40774019
(3R)-5-bromo-1-ethyl-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]indol-2-one
CID 7281241
(3S)-5-bromo-1-ethyl-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]indol-2-one
CID 7281242
(3R)-5-bromo-3-hydroxy-3-phenacyl-1-propylindol-2-one
CID 7357384

Frequently Asked Questions

What is the IUPAC name of (3R)-5-bromo-3-hydroxy-3-[2-oxo-2-(4-pyrrol-1-ylphenyl)ethyl]-1-prop-2-ynylindol-2-one?
The IUPAC name of (3R)-5-bromo-3-hydroxy-3-[2-oxo-2-(4-pyrrol-1-ylphenyl)ethyl]-1-prop-2-ynylindol-2-one (CID 1290348) is (3R)-5-bromo-3-hydroxy-3-[2-oxo-2-(4-pyrrol-1-ylphenyl)ethyl]-1-prop-2-ynylindol-2-one.
What is the SMILES notation for (3R)-5-bromo-3-hydroxy-3-[2-oxo-2-(4-pyrrol-1-ylphenyl)ethyl]-1-prop-2-ynylindol-2-one?
The canonical SMILES for (3R)-5-bromo-3-hydroxy-3-[2-oxo-2-(4-pyrrol-1-ylphenyl)ethyl]-1-prop-2-ynylindol-2-one is C#CCN1C(=O)[C@@](O)(CC(=O)c2ccc(-n3cccc3)cc2)c2cc(Br)ccc21.
What is the InChIKey of (3R)-5-bromo-3-hydroxy-3-[2-oxo-2-(4-pyrrol-1-ylphenyl)ethyl]-1-prop-2-ynylindol-2-one?
The InChIKey is KUROUHHVQHXYLJ-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H17BrN2O3/c1-2-11-26-20-10-7-17(24)14-19(20)23(29,22(26)28)15-21(27)16-5-8-18(9-6-16)25-12-3-4-13-25/h1,3-10,12-14,29H,11,15H2/t23-/m1/s1.
What are the key properties of (3R)-5-bromo-3-hydroxy-3-[2-oxo-2-(4-pyrrol-1-ylphenyl)ethyl]-1-prop-2-ynylindol-2-one?
(3R)-5-bromo-3-hydroxy-3-[2-oxo-2-(4-pyrrol-1-ylphenyl)ethyl]-1-prop-2-ynylindol-2-one has a molecular weight of 449.30 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-bromo-3-hydroxy-3-[2-oxo-2-(4-pyrrol-1-ylphenyl)ethyl]-1-prop-2-ynylindol-2-one is sourced from PubChem (CID 1290348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).