(3S)-5-bromo-3-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-methylindol-2-one

C19H18BrNO5 — CID 40874742

IUPAC(3S)-5-bromo-3-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-methylindol-2-one
SMILESCOc1ccc(OC)c(C(=O)C[C@@]2(O)C(=O)N(C)c3ccc(Br)cc32)c1
InChIInChI=1S/C19H18BrNO5/c1-21-15-6-4-11(20)8-14(15)19(24,18(21)23)10-16(22)13-9-12(25-2)5-7-17(13)26-3/h4-9,24H,10H2,1-3H3/t19-/m0/s1
InChIKeyIROKAQWJHNESJB-IBGZPJMESA-N
MW420.26 g/mol
LogP2.90
Rot. Bonds5

About (3S)-5-bromo-3-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-methylindol-2-one

(3S)-5-bromo-3-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-methylindol-2-one (PubChem CID 40874742) has the molecular formula C19H18BrNO5 and a molecular weight of 420.26 g/mol. Its IUPAC name is (3S)-5-bromo-3-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-methylindol-2-one.

Molecular Properties

Compound Name(3S)-5-bromo-3-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-methylindol-2-one
PubChem CID40874742
Molecular FormulaC19H18BrNO5
Molecular Weight420.26 g/mol
Exact Mass419.04
IUPAC Name(3S)-5-bromo-3-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-methylindol-2-one
SMILESCOc1ccc(OC)c(C(=O)C[C@@]2(O)C(=O)N(C)c3ccc(Br)cc32)c1
InChIInChI=1S/C19H18BrNO5/c1-21-15-6-4-11(20)8-14(15)19(24,18(21)23)10-16(22)13-9-12(25-2)5-7-17(13)26-3/h4-9,24H,10H2,1-3H3/t19-/m0/s1
InChIKeyIROKAQWJHNESJB-IBGZPJMESA-N
XLogP2.90
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.26
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-3-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-methylindol-2-one
CID 957706
(3R)-5-bromo-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-propylindol-2-one
CID 40873799
5-chloro-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-methylindol-2-one
CID 3811761
5-bromo-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-methylindol-2-one
CID 5308874
(3R)-5-bromo-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-enylindol-2-one
CID 1263920
(3S)-5-bromo-1-butyl-3-hydroxy-3-[2-(2-methoxyphenyl)-2-oxoethyl]indol-2-one
CID 41138573
(3R)-5-bromo-3-hydroxy-1-methyl-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]indol-2-one
CID 7281230
(3S)-5-bromo-3-hydroxy-1-methyl-3-[2-(2-methyl-5-propan-2-ylphenyl)-2-oxoethyl]indol-2-one
CID 7281227
(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-1-methyl-3-(2-methylprop-2-enyl)indol-2-one
CID 102579901
(3R)-3-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-[2-(2-methoxyphenoxy)ethyl]indol-2-one
CID 95244802

Frequently Asked Questions

What is the IUPAC name of (3S)-5-bromo-3-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-methylindol-2-one?
The IUPAC name of (3S)-5-bromo-3-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-methylindol-2-one (CID 40874742) is (3S)-5-bromo-3-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-methylindol-2-one.
What is the SMILES notation for (3S)-5-bromo-3-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-methylindol-2-one?
The canonical SMILES for (3S)-5-bromo-3-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-methylindol-2-one is COc1ccc(OC)c(C(=O)C[C@@]2(O)C(=O)N(C)c3ccc(Br)cc32)c1.
What is the InChIKey of (3S)-5-bromo-3-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-methylindol-2-one?
The InChIKey is IROKAQWJHNESJB-IBGZPJMESA-N. The full InChI is InChI=1S/C19H18BrNO5/c1-21-15-6-4-11(20)8-14(15)19(24,18(21)23)10-16(22)13-9-12(25-2)5-7-17(13)26-3/h4-9,24H,10H2,1-3H3/t19-/m0/s1.
What are the key properties of (3S)-5-bromo-3-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-methylindol-2-one?
(3S)-5-bromo-3-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-methylindol-2-one has a molecular weight of 420.26 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-bromo-3-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-methylindol-2-one is sourced from PubChem (CID 40874742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).