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

C28H27NO3 — CID 57121512

IUPAC3-(cyclopropylmethyl)-2-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-3H-isoindol-1-one
SMILESCOc1ccc(N2C(=O)c3ccccc3C2CC2CC2)cc1OC1Cc2ccccc2C1
InChIInChI=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
InChIKeyFGARTZCOMYBUSU-UHFFFAOYSA-N
MW425.53 g/mol
LogP5.74
Rot. Bonds6

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 Name3-(cyclopropylmethyl)-2-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-3H-isoindol-1-one
PubChem CID57121512
Molecular FormulaC28H27NO3
Molecular Weight425.53 g/mol
Exact Mass425.20
IUPAC Name3-(cyclopropylmethyl)-2-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-3H-isoindol-1-one
SMILESCOc1ccc(N2C(=O)c3ccccc3C2CC2CC2)cc1OC1Cc2ccccc2C1
InChIInChI=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
InChIKeyFGARTZCOMYBUSU-UHFFFAOYSA-N
XLogP5.74
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.53
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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).