(3S)-5-bromo-3-hydroxy-1-methyl-3-[2-oxo-2-(4-propylphenyl)ethyl]indol-2-one

C20H20BrNO3 — CID 95731348

IUPAC(3S)-5-bromo-3-hydroxy-1-methyl-3-[2-oxo-2-(4-propylphenyl)ethyl]indol-2-one
SMILESCCCc1ccc(C(=O)C[C@@]2(O)C(=O)N(C)c3ccc(Br)cc32)cc1
InChIInChI=1S/C20H20BrNO3/c1-3-4-13-5-7-14(8-6-13)18(23)12-20(25)16-11-15(21)9-10-17(16)22(2)19(20)24/h5-11,25H,3-4,12H2,1-2H3/t20-/m0/s1
InChIKeySBZJMMORAVJOIK-FQEVSTJZSA-N
MW402.29 g/mol
LogP3.84
Rot. Bonds5

About (3S)-5-bromo-3-hydroxy-1-methyl-3-[2-oxo-2-(4-propylphenyl)ethyl]indol-2-one

(3S)-5-bromo-3-hydroxy-1-methyl-3-[2-oxo-2-(4-propylphenyl)ethyl]indol-2-one (PubChem CID 95731348) has the molecular formula C20H20BrNO3 and a molecular weight of 402.29 g/mol. Its IUPAC name is (3S)-5-bromo-3-hydroxy-1-methyl-3-[2-oxo-2-(4-propylphenyl)ethyl]indol-2-one.

Molecular Properties

Compound Name(3S)-5-bromo-3-hydroxy-1-methyl-3-[2-oxo-2-(4-propylphenyl)ethyl]indol-2-one
PubChem CID95731348
Molecular FormulaC20H20BrNO3
Molecular Weight402.29 g/mol
Exact Mass401.06
IUPAC Name(3S)-5-bromo-3-hydroxy-1-methyl-3-[2-oxo-2-(4-propylphenyl)ethyl]indol-2-one
SMILESCCCc1ccc(C(=O)C[C@@]2(O)C(=O)N(C)c3ccc(Br)cc32)cc1
InChIInChI=1S/C20H20BrNO3/c1-3-4-13-5-7-14(8-6-13)18(23)12-20(25)16-11-15(21)9-10-17(16)22(2)19(20)24/h5-11,25H,3-4,12H2,1-2H3/t20-/m0/s1
InChIKeySBZJMMORAVJOIK-FQEVSTJZSA-N
XLogP3.84
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.29
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-3-hydroxy-1-methyl-3-[2-oxo-2-(4-propylphenyl)ethyl]indol-2-one
CID 66523028
5-bromo-1-[(4-chlorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(4-propylphenyl)ethyl]indol-2-one
CID 17077809
(3R)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-chloro-3-hydroxy-1-methylindol-2-one
CID 1259023
(3S)-5-bromo-3-[2-(4-ethylphenyl)-2-oxoethyl]-3-hydroxy-1-(2-phenylethyl)indol-2-one
CID 40774019
5-bromo-3-hydroxy-3-[2-oxo-2-(4-propylphenyl)ethyl]-1H-indol-2-one
CID 3782803
(3S)-5-chloro-3-[2-(4-ethylphenyl)-2-oxoethyl]-3-hydroxy-1-methylindol-2-one
CID 888881
(3R)-5-bromo-3-[2-(4-fluorophenyl)-2-oxoethyl]-3-hydroxy-1-propylindol-2-one
CID 7013573
(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
(3R)-5-bromo-3-hydroxy-3-phenacyl-1-propylindol-2-one
CID 7357384
5-bromo-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-methylindol-2-one
CID 5308874
5-bromo-3-hydroxy-1-methyl-3-[2-(4-methyl-3-nitrophenyl)-2-oxoethyl]indol-2-one
CID 17138995

Frequently Asked Questions

What is the IUPAC name of (3S)-5-bromo-3-hydroxy-1-methyl-3-[2-oxo-2-(4-propylphenyl)ethyl]indol-2-one?
The IUPAC name of (3S)-5-bromo-3-hydroxy-1-methyl-3-[2-oxo-2-(4-propylphenyl)ethyl]indol-2-one (CID 95731348) is (3S)-5-bromo-3-hydroxy-1-methyl-3-[2-oxo-2-(4-propylphenyl)ethyl]indol-2-one.
What is the SMILES notation for (3S)-5-bromo-3-hydroxy-1-methyl-3-[2-oxo-2-(4-propylphenyl)ethyl]indol-2-one?
The canonical SMILES for (3S)-5-bromo-3-hydroxy-1-methyl-3-[2-oxo-2-(4-propylphenyl)ethyl]indol-2-one is CCCc1ccc(C(=O)C[C@@]2(O)C(=O)N(C)c3ccc(Br)cc32)cc1.
What is the InChIKey of (3S)-5-bromo-3-hydroxy-1-methyl-3-[2-oxo-2-(4-propylphenyl)ethyl]indol-2-one?
The InChIKey is SBZJMMORAVJOIK-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H20BrNO3/c1-3-4-13-5-7-14(8-6-13)18(23)12-20(25)16-11-15(21)9-10-17(16)22(2)19(20)24/h5-11,25H,3-4,12H2,1-2H3/t20-/m0/s1.
What are the key properties of (3S)-5-bromo-3-hydroxy-1-methyl-3-[2-oxo-2-(4-propylphenyl)ethyl]indol-2-one?
(3S)-5-bromo-3-hydroxy-1-methyl-3-[2-oxo-2-(4-propylphenyl)ethyl]indol-2-one has a molecular weight of 402.29 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-bromo-3-hydroxy-1-methyl-3-[2-oxo-2-(4-propylphenyl)ethyl]indol-2-one is sourced from PubChem (CID 95731348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).