(3R)-3-[(3-bromo-4,5-diethoxyphenyl)methyl]-5-methyl-1,3-dihydroindol-2-one

C20H22BrNO3 — CID 95059746

IUPAC(3R)-3-[(3-bromo-4,5-diethoxyphenyl)methyl]-5-methyl-1,3-dihydroindol-2-one
SMILESCCOc1cc(C[C@H]2C(=O)Nc3ccc(C)cc32)cc(Br)c1OCC
InChIInChI=1S/C20H22BrNO3/c1-4-24-18-11-13(10-16(21)19(18)25-5-2)9-15-14-8-12(3)6-7-17(14)22-20(15)23/h6-8,10-11,15H,4-5,9H2,1-3H3,(H,22,23)/t15-/m1/s1
InChIKeyCSICRDSRVOFPLQ-OAHLLOKOSA-N
MW404.30 g/mol
LogP4.83
Rot. Bonds6

About (3R)-3-[(3-bromo-4,5-diethoxyphenyl)methyl]-5-methyl-1,3-dihydroindol-2-one

(3R)-3-[(3-bromo-4,5-diethoxyphenyl)methyl]-5-methyl-1,3-dihydroindol-2-one (PubChem CID 95059746) has the molecular formula C20H22BrNO3 and a molecular weight of 404.30 g/mol. Its IUPAC name is (3R)-3-[(3-bromo-4,5-diethoxyphenyl)methyl]-5-methyl-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name(3R)-3-[(3-bromo-4,5-diethoxyphenyl)methyl]-5-methyl-1,3-dihydroindol-2-one
PubChem CID95059746
Molecular FormulaC20H22BrNO3
Molecular Weight404.30 g/mol
Exact Mass403.08
IUPAC Name(3R)-3-[(3-bromo-4,5-diethoxyphenyl)methyl]-5-methyl-1,3-dihydroindol-2-one
SMILESCCOc1cc(C[C@H]2C(=O)Nc3ccc(C)cc32)cc(Br)c1OCC
InChIInChI=1S/C20H22BrNO3/c1-4-24-18-11-13(10-16(21)19(18)25-5-2)9-15-14-8-12(3)6-7-17(14)22-20(15)23/h6-8,10-11,15H,4-5,9H2,1-3H3,(H,22,23)/t15-/m1/s1
InChIKeyCSICRDSRVOFPLQ-OAHLLOKOSA-N
XLogP4.83
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.30
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-[(4-ethoxyphenyl)methyl]-5-methyl-1,3-dihydroindol-2-one
CID 51539527
(3S)-3-[(2-bromo-5-ethoxy-4-methoxyphenyl)methyl]-5-methyl-1,3-dihydroindol-2-one
CID 26367527
3-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-7-methyl-1,3-dihydroindol-2-one
CID 43912360
3-[(2-bromo-4,5-dimethoxyphenyl)methyl]-5-methyl-1,3-dihydroindol-2-one
CID 43912483
5-bromo-3-[(4-ethoxy-3-methoxyphenyl)methyl]-1,3-dihydroindol-2-one
CID 43912764
(3R)-3-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1,3-dihydroindol-2-one
CID 95059739
(3R)-3-[(2-bromo-5-methoxyphenyl)methyl]-5-methyl-1,3-dihydroindol-2-one
CID 26367542
(3R)-3-[[4-(dimethylamino)phenyl]methyl]-5-methyl-1,3-dihydroindol-2-one
CID 26367502
(3R)-5-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]-1,3-dihydroindol-2-one
CID 26367950
(3S)-3-[(2,5-dimethylphenyl)methyl]-5-methyl-1,3-dihydroindol-2-one
CID 26367241
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 (3R)-3-[(3-bromo-4,5-diethoxyphenyl)methyl]-5-methyl-1,3-dihydroindol-2-one?
The IUPAC name of (3R)-3-[(3-bromo-4,5-diethoxyphenyl)methyl]-5-methyl-1,3-dihydroindol-2-one (CID 95059746) is (3R)-3-[(3-bromo-4,5-diethoxyphenyl)methyl]-5-methyl-1,3-dihydroindol-2-one.
What is the SMILES notation for (3R)-3-[(3-bromo-4,5-diethoxyphenyl)methyl]-5-methyl-1,3-dihydroindol-2-one?
The canonical SMILES for (3R)-3-[(3-bromo-4,5-diethoxyphenyl)methyl]-5-methyl-1,3-dihydroindol-2-one is CCOc1cc(C[C@H]2C(=O)Nc3ccc(C)cc32)cc(Br)c1OCC.
What is the InChIKey of (3R)-3-[(3-bromo-4,5-diethoxyphenyl)methyl]-5-methyl-1,3-dihydroindol-2-one?
The InChIKey is CSICRDSRVOFPLQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H22BrNO3/c1-4-24-18-11-13(10-16(21)19(18)25-5-2)9-15-14-8-12(3)6-7-17(14)22-20(15)23/h6-8,10-11,15H,4-5,9H2,1-3H3,(H,22,23)/t15-/m1/s1.
What are the key properties of (3R)-3-[(3-bromo-4,5-diethoxyphenyl)methyl]-5-methyl-1,3-dihydroindol-2-one?
(3R)-3-[(3-bromo-4,5-diethoxyphenyl)methyl]-5-methyl-1,3-dihydroindol-2-one has a molecular weight of 404.30 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(3-bromo-4,5-diethoxyphenyl)methyl]-5-methyl-1,3-dihydroindol-2-one is sourced from PubChem (CID 95059746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).