3-(1,2-dimethylindol-3-yl)-2-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-3H-isoindol-1-one

C23H24N2OS — CID 5240338

IUPAC3-(1,2-dimethylindol-3-yl)-2-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-3H-isoindol-1-one
SMILESCc1c(C2C3=C(CCCC3)C(=O)N2Cc2cccs2)c2ccccc2n1C
InChIInChI=1S/C23H24N2OS/c1-15-21(19-11-5-6-12-20(19)24(15)2)22-17-9-3-4-10-18(17)23(26)25(22)14-16-8-7-13-27-16/h5-8,11-13,22H,3-4,9-10,14H2,1-2H3
InChIKeyPMYPQHDNBNISTA-UHFFFAOYSA-N
MW376.52 g/mol
LogP5.50
Rot. Bonds3

About 3-(1,2-dimethylindol-3-yl)-2-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-3H-isoindol-1-one

3-(1,2-dimethylindol-3-yl)-2-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-3H-isoindol-1-one (PubChem CID 5240338) has the molecular formula C23H24N2OS and a molecular weight of 376.52 g/mol. Its IUPAC name is 3-(1,2-dimethylindol-3-yl)-2-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-3H-isoindol-1-one.

Molecular Properties

Compound Name3-(1,2-dimethylindol-3-yl)-2-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-3H-isoindol-1-one
PubChem CID5240338
Molecular FormulaC23H24N2OS
Molecular Weight376.52 g/mol
Exact Mass376.16
IUPAC Name3-(1,2-dimethylindol-3-yl)-2-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-3H-isoindol-1-one
SMILESCc1c(C2C3=C(CCCC3)C(=O)N2Cc2cccs2)c2ccccc2n1C
InChIInChI=1S/C23H24N2OS/c1-15-21(19-11-5-6-12-20(19)24(15)2)22-17-9-3-4-10-18(17)23(26)25(22)14-16-8-7-13-27-16/h5-8,11-13,22H,3-4,9-10,14H2,1-2H3
InChIKeyPMYPQHDNBNISTA-UHFFFAOYSA-N
XLogP5.50
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.52
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(1,2-dimethylindol-3-yl)-2-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-3H-isoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(1,2-dimethylindol-3-yl)-2-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-3H-isoindol-1-one?
The IUPAC name of 3-(1,2-dimethylindol-3-yl)-2-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-3H-isoindol-1-one (CID 5240338) is 3-(1,2-dimethylindol-3-yl)-2-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-3H-isoindol-1-one.
What is the SMILES notation for 3-(1,2-dimethylindol-3-yl)-2-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-3H-isoindol-1-one?
The canonical SMILES for 3-(1,2-dimethylindol-3-yl)-2-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-3H-isoindol-1-one is Cc1c(C2C3=C(CCCC3)C(=O)N2Cc2cccs2)c2ccccc2n1C.
What is the InChIKey of 3-(1,2-dimethylindol-3-yl)-2-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-3H-isoindol-1-one?
The InChIKey is PMYPQHDNBNISTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2OS/c1-15-21(19-11-5-6-12-20(19)24(15)2)22-17-9-3-4-10-18(17)23(26)25(22)14-16-8-7-13-27-16/h5-8,11-13,22H,3-4,9-10,14H2,1-2H3.
What are the key properties of 3-(1,2-dimethylindol-3-yl)-2-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-3H-isoindol-1-one?
3-(1,2-dimethylindol-3-yl)-2-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-3H-isoindol-1-one has a molecular weight of 376.52 g/mol, XLogP of 5.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2-dimethylindol-3-yl)-2-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-3H-isoindol-1-one is sourced from PubChem (CID 5240338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).