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

C17H16BrNO3 — CID 95059739

IUPAC(3R)-3-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1,3-dihydroindol-2-one
SMILESCOc1cc(C[C@H]2C(=O)Nc3ccccc32)cc(Br)c1OC
InChIInChI=1S/C17H16BrNO3/c1-21-15-9-10(8-13(18)16(15)22-2)7-12-11-5-3-4-6-14(11)19-17(12)20/h3-6,8-9,12H,7H2,1-2H3,(H,19,20)/t12-/m1/s1
InChIKeyVRNFEONMEFJOOW-GFCCVEGCSA-N
MW362.22 g/mol
LogP3.74
Rot. Bonds4

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

(3R)-3-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1,3-dihydroindol-2-one (PubChem CID 95059739) has the molecular formula C17H16BrNO3 and a molecular weight of 362.22 g/mol. Its IUPAC name is (3R)-3-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name(3R)-3-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1,3-dihydroindol-2-one
PubChem CID95059739
Molecular FormulaC17H16BrNO3
Molecular Weight362.22 g/mol
Exact Mass361.03
IUPAC Name(3R)-3-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1,3-dihydroindol-2-one
SMILESCOc1cc(C[C@H]2C(=O)Nc3ccccc32)cc(Br)c1OC
InChIInChI=1S/C17H16BrNO3/c1-21-15-9-10(8-13(18)16(15)22-2)7-12-11-5-3-4-6-14(11)19-17(12)20/h3-6,8-9,12H,7H2,1-2H3,(H,19,20)/t12-/m1/s1
InChIKeyVRNFEONMEFJOOW-GFCCVEGCSA-N
XLogP3.74
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.22
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2,4,5-trimethoxyphenyl)methyl]-1,3-dihydroindol-2-one
CID 43912315
(3S)-3-[(2-bromo-5-ethoxy-4-methoxyphenyl)methyl]-1,3-dihydroindol-2-one
CID 26367525
3-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-7-methyl-1,3-dihydroindol-2-one
CID 43912360
(3S)-3-[[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]methyl]-1,3-dihydroindol-2-one
CID 98140033
(3R)-5-[(3-bromo-4,5-dimethoxyphenyl)methyl]-3-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 95784104
3-[(4-methylphenyl)methyl]-1,3-dihydroindol-2-one
CID 43912552
(3R)-3-[(3-bromo-4,5-diethoxyphenyl)methyl]-5-methyl-1,3-dihydroindol-2-one
CID 95059746
3-[(3-chloro-4,5-dimethoxyphenyl)methyl]-7-methyl-1,3-dihydroindol-2-one
CID 43912793
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
methyl 3-(2-oxo-1,3-dihydroindol-3-yl)propanoate
CID 14903583
(3S)-3-[(4-propan-2-yloxyphenyl)methyl]-1,3-dihydroindol-2-one
CID 26367125

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1,3-dihydroindol-2-one?
The IUPAC name of (3R)-3-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1,3-dihydroindol-2-one (CID 95059739) is (3R)-3-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1,3-dihydroindol-2-one.
What is the SMILES notation for (3R)-3-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1,3-dihydroindol-2-one?
The canonical SMILES for (3R)-3-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1,3-dihydroindol-2-one is COc1cc(C[C@H]2C(=O)Nc3ccccc32)cc(Br)c1OC.
What is the InChIKey of (3R)-3-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1,3-dihydroindol-2-one?
The InChIKey is VRNFEONMEFJOOW-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H16BrNO3/c1-21-15-9-10(8-13(18)16(15)22-2)7-12-11-5-3-4-6-14(11)19-17(12)20/h3-6,8-9,12H,7H2,1-2H3,(H,19,20)/t12-/m1/s1.
What are the key properties of (3R)-3-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1,3-dihydroindol-2-one?
(3R)-3-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1,3-dihydroindol-2-one has a molecular weight of 362.22 g/mol, XLogP of 3.74, 4 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-dimethoxyphenyl)methyl]-1,3-dihydroindol-2-one is sourced from PubChem (CID 95059739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).