3-(cyclopropylmethyl)-2-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-3H-isoindol-1-one

C28H27NO3 — CID 57121512

About 3-(cyclopropylmethyl)-2-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-3H-isoindol-1-one

3-(cyclopropylmethyl)-2-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-3H-isoindol-1-one (PubChem CID 57121512) has the molecular formula C28H27NO3 and a molecular weight of 425.53 g/mol. Its IUPAC name is 3-(cyclopropylmethyl)-2-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 3-(cyclopropylmethyl)-2-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-3H-isoindol-1-one
• PubChem CID: 57121512
• Molecular Formula: C28H27NO3
• Molecular Weight: 425.53 g/mol
• Exact Mass: 425.20
• IUPAC Name: 3-(cyclopropylmethyl)-2-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-3H-isoindol-1-one
• SMILES: COc1ccc(N2C(=O)c3ccccc3C2CC2CC2)cc1OC1Cc2ccccc2C1
• InChI: InChI=1S/C28H27NO3/c1-31-26-13-12-21(17-27(26)32-22-15-19-6-2-3-7-20(19)16-22)29-25(14-18-10-11-18)23-8-4-5-9-24(23)28(29)30/h2-9,12-13,17-18,22,25H,10-11,14-16H2,1H3
• InChIKey: FGARTZCOMYBUSU-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 38.77 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.53
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylmethyl)-2-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-3H-isoindol-1-one?

The IUPAC name of 3-(cyclopropylmethyl)-2-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-3H-isoindol-1-one (CID 57121512) is 3-(cyclopropylmethyl)-2-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-3H-isoindol-1-one.

What is the SMILES notation for 3-(cyclopropylmethyl)-2-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-3H-isoindol-1-one?

The canonical SMILES for 3-(cyclopropylmethyl)-2-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-3H-isoindol-1-one is COc1ccc(N2C(=O)c3ccccc3C2CC2CC2)cc1OC1Cc2ccccc2C1.

What is the InChIKey of 3-(cyclopropylmethyl)-2-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-3H-isoindol-1-one?

The InChIKey is FGARTZCOMYBUSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO3/c1-31-26-13-12-21(17-27(26)32-22-15-19-6-2-3-7-20(19)16-22)29-25(14-18-10-11-18)23-8-4-5-9-24(23)28(29)30/h2-9,12-13,17-18,22,25H,10-11,14-16H2,1H3.

What are the key properties of 3-(cyclopropylmethyl)-2-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-3H-isoindol-1-one?

3-(cyclopropylmethyl)-2-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-3H-isoindol-1-one has a molecular weight of 425.53 g/mol, XLogP of 5.74, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(cyclopropylmethyl)-2-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-3H-isoindol-1-one is sourced from PubChem (CID 57121512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).