(3S)-5-bromo-3-[[4-(dimethylamino)phenyl]methyl]-1-methyl-3H-indol-2-one

C18H19BrN2O — CID 51539653

IUPAC(3S)-5-bromo-3-[[4-(dimethylamino)phenyl]methyl]-1-methyl-3H-indol-2-one
SMILESCN(C)c1ccc(C[C@@H]2C(=O)N(C)c3ccc(Br)cc32)cc1
InChIInChI=1S/C18H19BrN2O/c1-20(2)14-7-4-12(5-8-14)10-16-15-11-13(19)6-9-17(15)21(3)18(16)22/h4-9,11,16H,10H2,1-3H3/t16-/m0/s1
InChIKeySWPOOULXYWUCTB-INIZCTEOSA-N
MW359.27 g/mol
LogP3.82
Rot. Bonds3

About (3S)-5-bromo-3-[[4-(dimethylamino)phenyl]methyl]-1-methyl-3H-indol-2-one

(3S)-5-bromo-3-[[4-(dimethylamino)phenyl]methyl]-1-methyl-3H-indol-2-one (PubChem CID 51539653) has the molecular formula C18H19BrN2O and a molecular weight of 359.27 g/mol. Its IUPAC name is (3S)-5-bromo-3-[[4-(dimethylamino)phenyl]methyl]-1-methyl-3H-indol-2-one.

Molecular Properties

Compound Name(3S)-5-bromo-3-[[4-(dimethylamino)phenyl]methyl]-1-methyl-3H-indol-2-one
PubChem CID51539653
Molecular FormulaC18H19BrN2O
Molecular Weight359.27 g/mol
Exact Mass358.07
IUPAC Name(3S)-5-bromo-3-[[4-(dimethylamino)phenyl]methyl]-1-methyl-3H-indol-2-one
SMILESCN(C)c1ccc(C[C@@H]2C(=O)N(C)c3ccc(Br)cc32)cc1
InChIInChI=1S/C18H19BrN2O/c1-20(2)14-7-4-12(5-8-14)10-16-15-11-13(19)6-9-17(15)21(3)18(16)22/h4-9,11,16H,10H2,1-3H3/t16-/m0/s1
InChIKeySWPOOULXYWUCTB-INIZCTEOSA-N
XLogP3.82
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.27
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-5-bromo-3-[[4-(dimethylamino)phenyl]methyl]-1-methyl-3H-indol-2-one?
The IUPAC name of (3S)-5-bromo-3-[[4-(dimethylamino)phenyl]methyl]-1-methyl-3H-indol-2-one (CID 51539653) is (3S)-5-bromo-3-[[4-(dimethylamino)phenyl]methyl]-1-methyl-3H-indol-2-one.
What is the SMILES notation for (3S)-5-bromo-3-[[4-(dimethylamino)phenyl]methyl]-1-methyl-3H-indol-2-one?
The canonical SMILES for (3S)-5-bromo-3-[[4-(dimethylamino)phenyl]methyl]-1-methyl-3H-indol-2-one is CN(C)c1ccc(C[C@@H]2C(=O)N(C)c3ccc(Br)cc32)cc1.
What is the InChIKey of (3S)-5-bromo-3-[[4-(dimethylamino)phenyl]methyl]-1-methyl-3H-indol-2-one?
The InChIKey is SWPOOULXYWUCTB-INIZCTEOSA-N. The full InChI is InChI=1S/C18H19BrN2O/c1-20(2)14-7-4-12(5-8-14)10-16-15-11-13(19)6-9-17(15)21(3)18(16)22/h4-9,11,16H,10H2,1-3H3/t16-/m0/s1.
What are the key properties of (3S)-5-bromo-3-[[4-(dimethylamino)phenyl]methyl]-1-methyl-3H-indol-2-one?
(3S)-5-bromo-3-[[4-(dimethylamino)phenyl]methyl]-1-methyl-3H-indol-2-one has a molecular weight of 359.27 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-bromo-3-[[4-(dimethylamino)phenyl]methyl]-1-methyl-3H-indol-2-one is sourced from PubChem (CID 51539653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).