2-[(2,3-dimethyl-1H-indol-5-yl)methyl]-3H-isoindol-1-one

C19H18N2O — CID 141174285

IUPAC2-[(2,3-dimethyl-1H-indol-5-yl)methyl]-3H-isoindol-1-one
SMILESCc1[nH]c2ccc(CN3Cc4ccccc4C3=O)cc2c1C
InChIInChI=1S/C19H18N2O/c1-12-13(2)20-18-8-7-14(9-17(12)18)10-21-11-15-5-3-4-6-16(15)19(21)22/h3-9,20H,10-11H2,1-2H3
InChIKeyIYYPHVJIUUGWAO-UHFFFAOYSA-N
MW290.37 g/mol
LogP3.94
Rot. Bonds2

About 2-[(2,3-dimethyl-1H-indol-5-yl)methyl]-3H-isoindol-1-one

2-[(2,3-dimethyl-1H-indol-5-yl)methyl]-3H-isoindol-1-one (PubChem CID 141174285) has the molecular formula C19H18N2O and a molecular weight of 290.37 g/mol. Its IUPAC name is 2-[(2,3-dimethyl-1H-indol-5-yl)methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(2,3-dimethyl-1H-indol-5-yl)methyl]-3H-isoindol-1-one
PubChem CID141174285
Molecular FormulaC19H18N2O
Molecular Weight290.37 g/mol
Exact Mass290.14
IUPAC Name2-[(2,3-dimethyl-1H-indol-5-yl)methyl]-3H-isoindol-1-one
SMILESCc1[nH]c2ccc(CN3Cc4ccccc4C3=O)cc2c1C
InChIInChI=1S/C19H18N2O/c1-12-13(2)20-18-8-7-14(9-17(12)18)10-21-11-15-5-3-4-6-16(15)19(21)22/h3-9,20H,10-11H2,1-2H3
InChIKeyIYYPHVJIUUGWAO-UHFFFAOYSA-N
XLogP3.94
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,3-dimethyl-1H-indol-5-yl)methyl]-3H-isoindol-1-one?
The IUPAC name of 2-[(2,3-dimethyl-1H-indol-5-yl)methyl]-3H-isoindol-1-one (CID 141174285) is 2-[(2,3-dimethyl-1H-indol-5-yl)methyl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[(2,3-dimethyl-1H-indol-5-yl)methyl]-3H-isoindol-1-one?
The canonical SMILES for 2-[(2,3-dimethyl-1H-indol-5-yl)methyl]-3H-isoindol-1-one is Cc1[nH]c2ccc(CN3Cc4ccccc4C3=O)cc2c1C.
What is the InChIKey of 2-[(2,3-dimethyl-1H-indol-5-yl)methyl]-3H-isoindol-1-one?
The InChIKey is IYYPHVJIUUGWAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O/c1-12-13(2)20-18-8-7-14(9-17(12)18)10-21-11-15-5-3-4-6-16(15)19(21)22/h3-9,20H,10-11H2,1-2H3.
What are the key properties of 2-[(2,3-dimethyl-1H-indol-5-yl)methyl]-3H-isoindol-1-one?
2-[(2,3-dimethyl-1H-indol-5-yl)methyl]-3H-isoindol-1-one has a molecular weight of 290.37 g/mol, XLogP of 3.94, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3-dimethyl-1H-indol-5-yl)methyl]-3H-isoindol-1-one is sourced from PubChem (CID 141174285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).