(3S)-5-bromo-3-[(2,3-dimethoxyphenyl)methyl]-1-methyl-3H-indol-2-one

C18H18BrNO3 — CID 51539659

IUPAC(3S)-5-bromo-3-[(2,3-dimethoxyphenyl)methyl]-1-methyl-3H-indol-2-one
SMILESCOc1cccc(C[C@@H]2C(=O)N(C)c3ccc(Br)cc32)c1OC
InChIInChI=1S/C18H18BrNO3/c1-20-15-8-7-12(19)10-13(15)14(18(20)21)9-11-5-4-6-16(22-2)17(11)23-3/h4-8,10,14H,9H2,1-3H3/t14-/m0/s1
InChIKeyQLUQVMFWNOMERC-AWEZNQCLSA-N
MW376.25 g/mol
LogP3.77
Rot. Bonds4

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

(3S)-5-bromo-3-[(2,3-dimethoxyphenyl)methyl]-1-methyl-3H-indol-2-one (PubChem CID 51539659) has the molecular formula C18H18BrNO3 and a molecular weight of 376.25 g/mol. Its IUPAC name is (3S)-5-bromo-3-[(2,3-dimethoxyphenyl)methyl]-1-methyl-3H-indol-2-one.

Molecular Properties

Compound Name(3S)-5-bromo-3-[(2,3-dimethoxyphenyl)methyl]-1-methyl-3H-indol-2-one
PubChem CID51539659
Molecular FormulaC18H18BrNO3
Molecular Weight376.25 g/mol
Exact Mass375.05
IUPAC Name(3S)-5-bromo-3-[(2,3-dimethoxyphenyl)methyl]-1-methyl-3H-indol-2-one
SMILESCOc1cccc(C[C@@H]2C(=O)N(C)c3ccc(Br)cc32)c1OC
InChIInChI=1S/C18H18BrNO3/c1-20-15-8-7-12(19)10-13(15)14(18(20)21)9-11-5-4-6-16(22-2)17(11)23-3/h4-8,10,14H,9H2,1-3H3/t14-/m0/s1
InChIKeyQLUQVMFWNOMERC-AWEZNQCLSA-N
XLogP3.77
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.25
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-1-methyl-3-[(2,3,4-trimethoxyphenyl)methyl]-3H-indol-2-one
CID 43912542
5-bromo-1-methyl-3-[(2-methylphenyl)methyl]-3H-indol-2-one
CID 43912532
3-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-methyl-3H-indol-2-one
CID 43912424
(3S)-3-[(5-chloro-2,3-dimethoxyphenyl)methyl]-1-methyl-3H-indol-2-one
CID 98160352
5-bromo-3-[(3,7-dimethyl-1-benzofuran-2-yl)methyl]-1-methyl-3H-indol-2-one
CID 43912529
1-benzyl-6-bromo-3-[(2-methoxyphenyl)methyl]-3H-indol-2-one
CID 139259304
(3R)-5-bromo-3-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3H-indol-2-one
CID 26367906
5-bromo-1-methyl-3-(2,2,2-trifluoroethyl)-3H-indol-2-one
CID 102339887
5-bromo-1-ethyl-3-[(2,4,6-trimethoxyphenyl)methyl]-3H-indol-2-one
CID 43912718
methyl 5-bromo-1-methyl-2-oxo-3H-indole-3-carboxylate
CID 158369582
5-[(4-methoxynaphthalen-1-yl)methyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 171982462
3-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-methyl-3H-indol-2-one
CID 53044238

Frequently Asked Questions

What is the IUPAC name of (3S)-5-bromo-3-[(2,3-dimethoxyphenyl)methyl]-1-methyl-3H-indol-2-one?
The IUPAC name of (3S)-5-bromo-3-[(2,3-dimethoxyphenyl)methyl]-1-methyl-3H-indol-2-one (CID 51539659) is (3S)-5-bromo-3-[(2,3-dimethoxyphenyl)methyl]-1-methyl-3H-indol-2-one.
What is the SMILES notation for (3S)-5-bromo-3-[(2,3-dimethoxyphenyl)methyl]-1-methyl-3H-indol-2-one?
The canonical SMILES for (3S)-5-bromo-3-[(2,3-dimethoxyphenyl)methyl]-1-methyl-3H-indol-2-one is COc1cccc(C[C@@H]2C(=O)N(C)c3ccc(Br)cc32)c1OC.
What is the InChIKey of (3S)-5-bromo-3-[(2,3-dimethoxyphenyl)methyl]-1-methyl-3H-indol-2-one?
The InChIKey is QLUQVMFWNOMERC-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H18BrNO3/c1-20-15-8-7-12(19)10-13(15)14(18(20)21)9-11-5-4-6-16(22-2)17(11)23-3/h4-8,10,14H,9H2,1-3H3/t14-/m0/s1.
What are the key properties of (3S)-5-bromo-3-[(2,3-dimethoxyphenyl)methyl]-1-methyl-3H-indol-2-one?
(3S)-5-bromo-3-[(2,3-dimethoxyphenyl)methyl]-1-methyl-3H-indol-2-one has a molecular weight of 376.25 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-bromo-3-[(2,3-dimethoxyphenyl)methyl]-1-methyl-3H-indol-2-one is sourced from PubChem (CID 51539659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).