(3S)-5-bromo-3-hydroxy-3-(1H-pyrrol-2-yl)-1H-indol-2-one

C12H9BrN2O2 — CID 125477104

IUPAC(3S)-5-bromo-3-hydroxy-3-(1H-pyrrol-2-yl)-1H-indol-2-one
SMILESO=C1Nc2ccc(Br)cc2[C@]1(O)c1ccc[nH]1
InChIInChI=1S/C12H9BrN2O2/c13-7-3-4-9-8(6-7)12(17,11(16)15-9)10-2-1-5-14-10/h1-6,14,17H,(H,15,16)/t12-/m0/s1
InChIKeyRULAAKATFKFECY-LBPRGKRZSA-N
MW293.12 g/mol
LogP1.97
Rot. Bonds1

About (3S)-5-bromo-3-hydroxy-3-(1H-pyrrol-2-yl)-1H-indol-2-one

(3S)-5-bromo-3-hydroxy-3-(1H-pyrrol-2-yl)-1H-indol-2-one (PubChem CID 125477104) has the molecular formula C12H9BrN2O2 and a molecular weight of 293.12 g/mol. Its IUPAC name is (3S)-5-bromo-3-hydroxy-3-(1H-pyrrol-2-yl)-1H-indol-2-one.

Molecular Properties

Compound Name(3S)-5-bromo-3-hydroxy-3-(1H-pyrrol-2-yl)-1H-indol-2-one
PubChem CID125477104
Molecular FormulaC12H9BrN2O2
Molecular Weight293.12 g/mol
Exact Mass291.98
IUPAC Name(3S)-5-bromo-3-hydroxy-3-(1H-pyrrol-2-yl)-1H-indol-2-one
SMILESO=C1Nc2ccc(Br)cc2[C@]1(O)c1ccc[nH]1
InChIInChI=1S/C12H9BrN2O2/c13-7-3-4-9-8(6-7)12(17,11(16)15-9)10-2-1-5-14-10/h1-6,14,17H,(H,15,16)/t12-/m0/s1
InChIKeyRULAAKATFKFECY-LBPRGKRZSA-N
XLogP1.97
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.12
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-3-hydroxy-5-methyl-3-(1H-pyrrol-2-yl)-1H-indol-2-one
CID 134949748
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CID 7353938
3-(5-bromo-2-fluorophenyl)-3-hydroxy-1H-indol-2-one
CID 83037208
(3S)-5-bromo-3-hydroxy-3-(2-oxopropyl)-1H-indol-2-one
CID 752249
5-bromo-3-hydroxy-3-prop-2-enyl-1H-indol-2-one
CID 12982620
(3R)-5-bromo-3-hydroxy-3-phenacyl-1H-indol-2-one
CID 785764
5'-bromospiro[1,3-dithiolane-2,3'-1H-indole]-2'-one
CID 1262495
5-bromospiro[1H-indole-3,1'-cyclobutane]-2-one;ethane
CID 145209276
(3S)-5-bromo-3-hydroxy-3-[(2R)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-1H-indol-2-one
CID 1425696
(3R)-5-bromo-3-hydroxy-3-[2-oxo-2-(4-phenylphenyl)ethyl]-1H-indol-2-one
CID 6977392
methyl 2-(5-bromo-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl)acetate
CID 15956437
6-bromo-3-hydroxy-3-(2-hydroxy-4,5-dimethylphenyl)-1H-indol-2-one
CID 3794855

Frequently Asked Questions

What is the IUPAC name of (3S)-5-bromo-3-hydroxy-3-(1H-pyrrol-2-yl)-1H-indol-2-one?
The IUPAC name of (3S)-5-bromo-3-hydroxy-3-(1H-pyrrol-2-yl)-1H-indol-2-one (CID 125477104) is (3S)-5-bromo-3-hydroxy-3-(1H-pyrrol-2-yl)-1H-indol-2-one.
What is the SMILES notation for (3S)-5-bromo-3-hydroxy-3-(1H-pyrrol-2-yl)-1H-indol-2-one?
The canonical SMILES for (3S)-5-bromo-3-hydroxy-3-(1H-pyrrol-2-yl)-1H-indol-2-one is O=C1Nc2ccc(Br)cc2[C@]1(O)c1ccc[nH]1.
What is the InChIKey of (3S)-5-bromo-3-hydroxy-3-(1H-pyrrol-2-yl)-1H-indol-2-one?
The InChIKey is RULAAKATFKFECY-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H9BrN2O2/c13-7-3-4-9-8(6-7)12(17,11(16)15-9)10-2-1-5-14-10/h1-6,14,17H,(H,15,16)/t12-/m0/s1.
What are the key properties of (3S)-5-bromo-3-hydroxy-3-(1H-pyrrol-2-yl)-1H-indol-2-one?
(3S)-5-bromo-3-hydroxy-3-(1H-pyrrol-2-yl)-1H-indol-2-one has a molecular weight of 293.12 g/mol, XLogP of 1.97, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-bromo-3-hydroxy-3-(1H-pyrrol-2-yl)-1H-indol-2-one is sourced from PubChem (CID 125477104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).