(3R)-5-bromo-3-[(2,5-dimethylphenyl)methyl]-1-methyl-3H-indol-2-one

C18H18BrNO — CID 98160001

IUPAC(3R)-5-bromo-3-[(2,5-dimethylphenyl)methyl]-1-methyl-3H-indol-2-one
SMILESCc1ccc(C)c(C[C@H]2C(=O)N(C)c3ccc(Br)cc32)c1
InChIInChI=1S/C18H18BrNO/c1-11-4-5-12(2)13(8-11)9-16-15-10-14(19)6-7-17(15)20(3)18(16)21/h4-8,10,16H,9H2,1-3H3/t16-/m1/s1
InChIKeyTXHJJACKDWVLKK-MRXNPFEDSA-N
MW344.25 g/mol
LogP4.37
Rot. Bonds2

About (3R)-5-bromo-3-[(2,5-dimethylphenyl)methyl]-1-methyl-3H-indol-2-one

(3R)-5-bromo-3-[(2,5-dimethylphenyl)methyl]-1-methyl-3H-indol-2-one (PubChem CID 98160001) has the molecular formula C18H18BrNO and a molecular weight of 344.25 g/mol. Its IUPAC name is (3R)-5-bromo-3-[(2,5-dimethylphenyl)methyl]-1-methyl-3H-indol-2-one.

Molecular Properties

Compound Name(3R)-5-bromo-3-[(2,5-dimethylphenyl)methyl]-1-methyl-3H-indol-2-one
PubChem CID98160001
Molecular FormulaC18H18BrNO
Molecular Weight344.25 g/mol
Exact Mass343.06
IUPAC Name(3R)-5-bromo-3-[(2,5-dimethylphenyl)methyl]-1-methyl-3H-indol-2-one
SMILESCc1ccc(C)c(C[C@H]2C(=O)N(C)c3ccc(Br)cc32)c1
InChIInChI=1S/C18H18BrNO/c1-11-4-5-12(2)13(8-11)9-16-15-10-14(19)6-7-17(15)20(3)18(16)21/h4-8,10,16H,9H2,1-3H3/t16-/m1/s1
InChIKeyTXHJJACKDWVLKK-MRXNPFEDSA-N
XLogP4.37
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.25
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

5-bromo-1-methyl-3-[(2-methylphenyl)methyl]-3H-indol-2-one
CID 43912532
(3S)-5-bromo-3-[(2,3-dimethoxyphenyl)methyl]-1-methyl-3H-indol-2-one
CID 51539659
5-bromo-1-methyl-3-[(2,3,4-trimethoxyphenyl)methyl]-3H-indol-2-one
CID 43912542
5-bromo-3-[(3,7-dimethyl-1-benzofuran-2-yl)methyl]-1-methyl-3H-indol-2-one
CID 43912529
5-bromo-1-methyl-3-(2,2,2-trifluoroethyl)-3H-indol-2-one
CID 102339887
3-[(2-aminophenyl)methyl]-5-bromo-1-propyl-3H-indol-2-one
CID 24827966
ethyl 5-bromo-1-methyl-2-oxo-3H-indole-3-carboxylate
CID 155908158
(3R)-5-bromo-1-ethyl-3-[(2-fluorophenyl)methyl]-3H-indol-2-one
CID 26367927
5-bromo-1-[(2,5-dimethylphenyl)methyl]indole-2,3-dione
CID 3591808
methyl 5-bromo-1-methyl-2-oxo-3H-indole-3-carboxylate
CID 158369582
3-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-methyl-3H-indol-2-one
CID 43912424
(3S)-3-[(2,5-dimethylphenyl)methyl]-5-methyl-1,3-dihydroindol-2-one
CID 26367241

Frequently Asked Questions

What is the IUPAC name of (3R)-5-bromo-3-[(2,5-dimethylphenyl)methyl]-1-methyl-3H-indol-2-one?
The IUPAC name of (3R)-5-bromo-3-[(2,5-dimethylphenyl)methyl]-1-methyl-3H-indol-2-one (CID 98160001) is (3R)-5-bromo-3-[(2,5-dimethylphenyl)methyl]-1-methyl-3H-indol-2-one.
What is the SMILES notation for (3R)-5-bromo-3-[(2,5-dimethylphenyl)methyl]-1-methyl-3H-indol-2-one?
The canonical SMILES for (3R)-5-bromo-3-[(2,5-dimethylphenyl)methyl]-1-methyl-3H-indol-2-one is Cc1ccc(C)c(C[C@H]2C(=O)N(C)c3ccc(Br)cc32)c1.
What is the InChIKey of (3R)-5-bromo-3-[(2,5-dimethylphenyl)methyl]-1-methyl-3H-indol-2-one?
The InChIKey is TXHJJACKDWVLKK-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H18BrNO/c1-11-4-5-12(2)13(8-11)9-16-15-10-14(19)6-7-17(15)20(3)18(16)21/h4-8,10,16H,9H2,1-3H3/t16-/m1/s1.
What are the key properties of (3R)-5-bromo-3-[(2,5-dimethylphenyl)methyl]-1-methyl-3H-indol-2-one?
(3R)-5-bromo-3-[(2,5-dimethylphenyl)methyl]-1-methyl-3H-indol-2-one has a molecular weight of 344.25 g/mol, XLogP of 4.37, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-bromo-3-[(2,5-dimethylphenyl)methyl]-1-methyl-3H-indol-2-one is sourced from PubChem (CID 98160001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).