1-(2,3-dihydrobenzo[g][1,4]benzoxathiin-8-yl)-3-[3-(1H-indol-5-yl)pyrrolidin-1-yl]propan-1-one

C27H26N2O2S — CID 178137070

About 1-(2,3-dihydrobenzo[g][1,4]benzoxathiin-8-yl)-3-[3-(1H-indol-5-yl)pyrrolidin-1-yl]propan-1-one

1-(2,3-dihydrobenzo[g][1,4]benzoxathiin-8-yl)-3-[3-(1H-indol-5-yl)pyrrolidin-1-yl]propan-1-one (PubChem CID 178137070) has the molecular formula C27H26N2O2S and a molecular weight of 442.58 g/mol. Its IUPAC name is 1-(2,3-dihydrobenzo[g][1,4]benzoxathiin-8-yl)-3-[3-(1H-indol-5-yl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-(2,3-dihydrobenzo[g][1,4]benzoxathiin-8-yl)-3-[3-(1H-indol-5-yl)pyrrolidin-1-yl]propan-1-one
• PubChem CID: 178137070
• Molecular Formula: C27H26N2O2S
• Molecular Weight: 442.58 g/mol
• Exact Mass: 442.17
• IUPAC Name: 1-(2,3-dihydrobenzo[g][1,4]benzoxathiin-8-yl)-3-[3-(1H-indol-5-yl)pyrrolidin-1-yl]propan-1-one
• SMILES: O=C(CCN1CCC(c2ccc3[nH]ccc3c2)C1)c1ccc2cc3c(cc2c1)OCCS3
• InChI: InChI=1S/C27H26N2O2S/c30-25(21-2-1-19-16-27-26(15-23(19)14-21)31-11-12-32-27)7-10-29-9-6-22(17-29)18-3-4-24-20(13-18)5-8-28-24/h1-5,8,13-16,22,28H,6-7,9-12,17H2
• InChIKey: IMDZOJHKOMJJJF-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 45.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.58
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydrobenzo[g][1,4]benzoxathiin-8-yl)-3-[3-(1H-indol-5-yl)pyrrolidin-1-yl]propan-1-one?

The IUPAC name of 1-(2,3-dihydrobenzo[g][1,4]benzoxathiin-8-yl)-3-[3-(1H-indol-5-yl)pyrrolidin-1-yl]propan-1-one (CID 178137070) is 1-(2,3-dihydrobenzo[g][1,4]benzoxathiin-8-yl)-3-[3-(1H-indol-5-yl)pyrrolidin-1-yl]propan-1-one.

What is the SMILES notation for 1-(2,3-dihydrobenzo[g][1,4]benzoxathiin-8-yl)-3-[3-(1H-indol-5-yl)pyrrolidin-1-yl]propan-1-one?

The canonical SMILES for 1-(2,3-dihydrobenzo[g][1,4]benzoxathiin-8-yl)-3-[3-(1H-indol-5-yl)pyrrolidin-1-yl]propan-1-one is O=C(CCN1CCC(c2ccc3[nH]ccc3c2)C1)c1ccc2cc3c(cc2c1)OCCS3.

What is the InChIKey of 1-(2,3-dihydrobenzo[g][1,4]benzoxathiin-8-yl)-3-[3-(1H-indol-5-yl)pyrrolidin-1-yl]propan-1-one?

The InChIKey is IMDZOJHKOMJJJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O2S/c30-25(21-2-1-19-16-27-26(15-23(19)14-21)31-11-12-32-27)7-10-29-9-6-22(17-29)18-3-4-24-20(13-18)5-8-28-24/h1-5,8,13-16,22,28H,6-7,9-12,17H2.

What are the key properties of 1-(2,3-dihydrobenzo[g][1,4]benzoxathiin-8-yl)-3-[3-(1H-indol-5-yl)pyrrolidin-1-yl]propan-1-one?

1-(2,3-dihydrobenzo[g][1,4]benzoxathiin-8-yl)-3-[3-(1H-indol-5-yl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 442.58 g/mol, XLogP of 5.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,3-dihydrobenzo[g][1,4]benzoxathiin-8-yl)-3-[3-(1H-indol-5-yl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 178137070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).