(3S)-5-bromo-3-hydroxy-3-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]-1H-indol-2-one

C19H18BrNO6 — CID 40944624

IUPAC(3S)-5-bromo-3-hydroxy-3-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]-1H-indol-2-one
SMILESCOc1cc(C(=O)C[C@@]2(O)C(=O)Nc3ccc(Br)cc32)cc(OC)c1OC
InChIInChI=1S/C19H18BrNO6/c1-25-15-6-10(7-16(26-2)17(15)27-3)14(22)9-19(24)12-8-11(20)4-5-13(12)21-18(19)23/h4-8,24H,9H2,1-3H3,(H,21,23)/t19-/m0/s1
InChIKeyOWZPUWKVLGKURU-IBGZPJMESA-N
MW436.26 g/mol
LogP2.89
Rot. Bonds6

About (3S)-5-bromo-3-hydroxy-3-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]-1H-indol-2-one

(3S)-5-bromo-3-hydroxy-3-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]-1H-indol-2-one (PubChem CID 40944624) has the molecular formula C19H18BrNO6 and a molecular weight of 436.26 g/mol. Its IUPAC name is (3S)-5-bromo-3-hydroxy-3-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]-1H-indol-2-one.

Molecular Properties

Compound Name(3S)-5-bromo-3-hydroxy-3-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]-1H-indol-2-one
PubChem CID40944624
Molecular FormulaC19H18BrNO6
Molecular Weight436.26 g/mol
Exact Mass435.03
IUPAC Name(3S)-5-bromo-3-hydroxy-3-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]-1H-indol-2-one
SMILESCOc1cc(C(=O)C[C@@]2(O)C(=O)Nc3ccc(Br)cc32)cc(OC)c1OC
InChIInChI=1S/C19H18BrNO6/c1-25-15-6-10(7-16(26-2)17(15)27-3)14(22)9-19(24)12-8-11(20)4-5-13(12)21-18(19)23/h4-8,24H,9H2,1-3H3,(H,21,23)/t19-/m0/s1
InChIKeyOWZPUWKVLGKURU-IBGZPJMESA-N
XLogP2.89
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.26
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S)-5-bromo-3-hydroxy-3-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]-1H-indol-2-one with MolForge

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Related Compounds

(3R)-5-chloro-3-hydroxy-3-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]-1H-indol-2-one
CID 39350228
(3R)-5-bromo-3-hydroxy-3-phenacyl-1H-indol-2-one
CID 785764
(3S)-5-bromo-3-hydroxy-3-(2-oxopropyl)-1H-indol-2-one
CID 752249
(3R)-5-bromo-3-hydroxy-3-[2-oxo-2-(4-phenylphenyl)ethyl]-1H-indol-2-one
CID 6977392
5-bromo-3-hydroxy-3-[2-oxo-2-(4-propylphenyl)ethyl]-1H-indol-2-one
CID 3782803
5-bromo-3-hydroxy-3-[2-(4-nitrophenyl)-2-oxoethyl]-1H-indol-2-one
CID 2898684
(3R)-3-[2-(4-bromophenyl)-2-oxoethyl]-3-hydroxy-5-methyl-1H-indol-2-one
CID 1320855
3-hydroxy-5-methoxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-1H-indol-2-one
CID 3699611
(3R)-5-bromo-3-hydroxy-3-[2-(5-methylfuran-2-yl)-2-oxoethyl]-1H-indol-2-one
CID 1328583
5-bromo-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1H-indol-2-one
CID 2796418
5-bromo-3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-oxoethyl]-3-hydroxy-1H-indol-2-one
CID 2957423
5-bromo-3-hydroxy-3-[2-(2-methyl-5-propan-2-ylphenyl)-2-oxoethyl]-1H-indol-2-one
CID 2938310

Frequently Asked Questions

What is the IUPAC name of (3S)-5-bromo-3-hydroxy-3-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]-1H-indol-2-one?
The IUPAC name of (3S)-5-bromo-3-hydroxy-3-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]-1H-indol-2-one (CID 40944624) is (3S)-5-bromo-3-hydroxy-3-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]-1H-indol-2-one.
What is the SMILES notation for (3S)-5-bromo-3-hydroxy-3-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]-1H-indol-2-one?
The canonical SMILES for (3S)-5-bromo-3-hydroxy-3-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]-1H-indol-2-one is COc1cc(C(=O)C[C@@]2(O)C(=O)Nc3ccc(Br)cc32)cc(OC)c1OC.
What is the InChIKey of (3S)-5-bromo-3-hydroxy-3-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]-1H-indol-2-one?
The InChIKey is OWZPUWKVLGKURU-IBGZPJMESA-N. The full InChI is InChI=1S/C19H18BrNO6/c1-25-15-6-10(7-16(26-2)17(15)27-3)14(22)9-19(24)12-8-11(20)4-5-13(12)21-18(19)23/h4-8,24H,9H2,1-3H3,(H,21,23)/t19-/m0/s1.
What are the key properties of (3S)-5-bromo-3-hydroxy-3-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]-1H-indol-2-one?
(3S)-5-bromo-3-hydroxy-3-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]-1H-indol-2-one has a molecular weight of 436.26 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-bromo-3-hydroxy-3-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]-1H-indol-2-one is sourced from PubChem (CID 40944624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).