5-(1-hydroxypropan-2-ylamino)-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-2,3-dihydroisoindol-1-one

C25H30N4O2 — CID 68808786

About 5-(1-hydroxypropan-2-ylamino)-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-2,3-dihydroisoindol-1-one

5-(1-hydroxypropan-2-ylamino)-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-2,3-dihydroisoindol-1-one (PubChem CID 68808786) has the molecular formula C25H30N4O2 and a molecular weight of 418.54 g/mol. Its IUPAC name is 5-(1-hydroxypropan-2-ylamino)-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-2,3-dihydroisoindol-1-one.

Molecular Properties

• Compound Name: 5-(1-hydroxypropan-2-ylamino)-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-2,3-dihydroisoindol-1-one
• PubChem CID: 68808786
• Molecular Formula: C25H30N4O2
• Molecular Weight: 418.54 g/mol
• Exact Mass: 418.24
• IUPAC Name: 5-(1-hydroxypropan-2-ylamino)-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-2,3-dihydroisoindol-1-one
• SMILES: CC(CO)Nc1cc2c(c(-c3cc4cc(CN5CCCCC5)ccc4[nH]3)c1)C(=O)NC2
• InChI: InChI=1S/C25H30N4O2/c1-16(15-30)27-20-10-19-13-26-25(31)24(19)21(12-20)23-11-18-9-17(5-6-22(18)28-23)14-29-7-3-2-4-8-29/h5-6,9-12,16,27-28,30H,2-4,7-8,13-15H2,1H3,(H,26,31)
• InChIKey: ITCGWTRQELFPEA-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 80.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.54
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-(1-hydroxypropan-2-ylamino)-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-2,3-dihydroisoindol-1-one?

The IUPAC name of 5-(1-hydroxypropan-2-ylamino)-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-2,3-dihydroisoindol-1-one (CID 68808786) is 5-(1-hydroxypropan-2-ylamino)-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-2,3-dihydroisoindol-1-one.

What is the SMILES notation for 5-(1-hydroxypropan-2-ylamino)-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-2,3-dihydroisoindol-1-one?

The canonical SMILES for 5-(1-hydroxypropan-2-ylamino)-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-2,3-dihydroisoindol-1-one is CC(CO)Nc1cc2c(c(-c3cc4cc(CN5CCCCC5)ccc4[nH]3)c1)C(=O)NC2.

What is the InChIKey of 5-(1-hydroxypropan-2-ylamino)-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-2,3-dihydroisoindol-1-one?

The InChIKey is ITCGWTRQELFPEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O2/c1-16(15-30)27-20-10-19-13-26-25(31)24(19)21(12-20)23-11-18-9-17(5-6-22(18)28-23)14-29-7-3-2-4-8-29/h5-6,9-12,16,27-28,30H,2-4,7-8,13-15H2,1H3,(H,26,31).

What are the key properties of 5-(1-hydroxypropan-2-ylamino)-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-2,3-dihydroisoindol-1-one?

5-(1-hydroxypropan-2-ylamino)-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-2,3-dihydroisoindol-1-one has a molecular weight of 418.54 g/mol, XLogP of 3.86, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1-hydroxypropan-2-ylamino)-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 68808786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).