(3S)-3-[(2-bromo-5-ethoxy-4-methoxyphenyl)methyl]-1,3-dihydroindol-2-one

C18H18BrNO3 — CID 26367525

IUPAC(3S)-3-[(2-bromo-5-ethoxy-4-methoxyphenyl)methyl]-1,3-dihydroindol-2-one
SMILESCCOc1cc(C[C@@H]2C(=O)Nc3ccccc32)c(Br)cc1OC
InChIInChI=1S/C18H18BrNO3/c1-3-23-17-9-11(14(19)10-16(17)22-2)8-13-12-6-4-5-7-15(12)20-18(13)21/h4-7,9-10,13H,3,8H2,1-2H3,(H,20,21)/t13-/m0/s1
InChIKeyFETDROLOFVTREB-ZDUSSCGKSA-N
MW376.25 g/mol
LogP4.13
Rot. Bonds5

About (3S)-3-[(2-bromo-5-ethoxy-4-methoxyphenyl)methyl]-1,3-dihydroindol-2-one

(3S)-3-[(2-bromo-5-ethoxy-4-methoxyphenyl)methyl]-1,3-dihydroindol-2-one (PubChem CID 26367525) has the molecular formula C18H18BrNO3 and a molecular weight of 376.25 g/mol. Its IUPAC name is (3S)-3-[(2-bromo-5-ethoxy-4-methoxyphenyl)methyl]-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name(3S)-3-[(2-bromo-5-ethoxy-4-methoxyphenyl)methyl]-1,3-dihydroindol-2-one
PubChem CID26367525
Molecular FormulaC18H18BrNO3
Molecular Weight376.25 g/mol
Exact Mass375.05
IUPAC Name(3S)-3-[(2-bromo-5-ethoxy-4-methoxyphenyl)methyl]-1,3-dihydroindol-2-one
SMILESCCOc1cc(C[C@@H]2C(=O)Nc3ccccc32)c(Br)cc1OC
InChIInChI=1S/C18H18BrNO3/c1-3-23-17-9-11(14(19)10-16(17)22-2)8-13-12-6-4-5-7-15(12)20-18(13)21/h4-7,9-10,13H,3,8H2,1-2H3,(H,20,21)/t13-/m0/s1
InChIKeyFETDROLOFVTREB-ZDUSSCGKSA-N
XLogP4.13
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.25
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-[(2-bromo-5-ethoxy-4-methoxyphenyl)methyl]-5-methyl-1,3-dihydroindol-2-one
CID 26367527
3-[(2,4,5-trimethoxyphenyl)methyl]-1,3-dihydroindol-2-one
CID 43912315
3-[(2-bromo-4,5-dimethoxyphenyl)methyl]-5-methyl-1,3-dihydroindol-2-one
CID 43912483
(3R)-3-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1,3-dihydroindol-2-one
CID 95059739
5-bromo-3-[(4-ethoxy-3-methoxyphenyl)methyl]-1,3-dihydroindol-2-one
CID 43912764
(3S)-3-[(4-ethoxyphenyl)methyl]-1,3-dihydroindol-2-one
CID 26367123
3-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-methyl-3H-indol-2-one
CID 43912424
(3S)-3-[[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]methyl]-1,3-dihydroindol-2-one
CID 98140033
(3R)-5-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]-1,3-dihydroindol-2-one
CID 26367950
(2-bromo-5-ethoxy-4-methoxyphenyl)methanol
CID 893488
5-bromo-3-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methyl]-1,3-dihydroindol-2-one
CID 43912281
(3R)-5-chloro-3-[(4-ethoxy-3-methoxyphenyl)methyl]-1,3-dihydroindol-2-one
CID 51539730

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(2-bromo-5-ethoxy-4-methoxyphenyl)methyl]-1,3-dihydroindol-2-one?
The IUPAC name of (3S)-3-[(2-bromo-5-ethoxy-4-methoxyphenyl)methyl]-1,3-dihydroindol-2-one (CID 26367525) is (3S)-3-[(2-bromo-5-ethoxy-4-methoxyphenyl)methyl]-1,3-dihydroindol-2-one.
What is the SMILES notation for (3S)-3-[(2-bromo-5-ethoxy-4-methoxyphenyl)methyl]-1,3-dihydroindol-2-one?
The canonical SMILES for (3S)-3-[(2-bromo-5-ethoxy-4-methoxyphenyl)methyl]-1,3-dihydroindol-2-one is CCOc1cc(C[C@@H]2C(=O)Nc3ccccc32)c(Br)cc1OC.
What is the InChIKey of (3S)-3-[(2-bromo-5-ethoxy-4-methoxyphenyl)methyl]-1,3-dihydroindol-2-one?
The InChIKey is FETDROLOFVTREB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H18BrNO3/c1-3-23-17-9-11(14(19)10-16(17)22-2)8-13-12-6-4-5-7-15(12)20-18(13)21/h4-7,9-10,13H,3,8H2,1-2H3,(H,20,21)/t13-/m0/s1.
What are the key properties of (3S)-3-[(2-bromo-5-ethoxy-4-methoxyphenyl)methyl]-1,3-dihydroindol-2-one?
(3S)-3-[(2-bromo-5-ethoxy-4-methoxyphenyl)methyl]-1,3-dihydroindol-2-one has a molecular weight of 376.25 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(2-bromo-5-ethoxy-4-methoxyphenyl)methyl]-1,3-dihydroindol-2-one is sourced from PubChem (CID 26367525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).