4-(3-cyclopentyloxy-4-methoxyphenyl)-4-(4-pyrrol-1-yl-1,3-dihydroisoindol-2-yl)butan-2-one

C28H32N2O3 — CID 123347103

IUPAC4-(3-cyclopentyloxy-4-methoxyphenyl)-4-(4-pyrrol-1-yl-1,3-dihydroisoindol-2-yl)butan-2-one
SMILESCOc1ccc(C(CC(C)=O)N2Cc3cccc(-n4cccc4)c3C2)cc1OC1CCCC1
InChIInChI=1S/C28H32N2O3/c1-20(31)16-26(21-12-13-27(32-2)28(17-21)33-23-9-3-4-10-23)30-18-22-8-7-11-25(24(22)19-30)29-14-5-6-15-29/h5-8,11-15,17,23,26H,3-4,9-10,16,18-19H2,1-2H3
InChIKeyAYLUKVVCLVYCLH-UHFFFAOYSA-N
MW444.58 g/mol
LogP5.84
Rot. Bonds8

About 4-(3-cyclopentyloxy-4-methoxyphenyl)-4-(4-pyrrol-1-yl-1,3-dihydroisoindol-2-yl)butan-2-one

4-(3-cyclopentyloxy-4-methoxyphenyl)-4-(4-pyrrol-1-yl-1,3-dihydroisoindol-2-yl)butan-2-one (PubChem CID 123347103) has the molecular formula C28H32N2O3 and a molecular weight of 444.58 g/mol. Its IUPAC name is 4-(3-cyclopentyloxy-4-methoxyphenyl)-4-(4-pyrrol-1-yl-1,3-dihydroisoindol-2-yl)butan-2-one.

Molecular Properties

Compound Name4-(3-cyclopentyloxy-4-methoxyphenyl)-4-(4-pyrrol-1-yl-1,3-dihydroisoindol-2-yl)butan-2-one
PubChem CID123347103
Molecular FormulaC28H32N2O3
Molecular Weight444.58 g/mol
Exact Mass444.24
IUPAC Name4-(3-cyclopentyloxy-4-methoxyphenyl)-4-(4-pyrrol-1-yl-1,3-dihydroisoindol-2-yl)butan-2-one
SMILESCOc1ccc(C(CC(C)=O)N2Cc3cccc(-n4cccc4)c3C2)cc1OC1CCCC1
InChIInChI=1S/C28H32N2O3/c1-20(31)16-26(21-12-13-27(32-2)28(17-21)33-23-9-3-4-10-23)30-18-22-8-7-11-25(24(22)19-30)29-14-5-6-15-29/h5-8,11-15,17,23,26H,3-4,9-10,16,18-19H2,1-2H3
InChIKeyAYLUKVVCLVYCLH-UHFFFAOYSA-N
XLogP5.84
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.58
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(3,4-diethoxyphenyl)ethyl]-4-(1-methyl-1H-indol-3-yl)butanamide
CID 3593807
(5S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-(1-methylindol-3-yl)pyrrolidin-2-one
CID 7345882
[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(1-methylindol-3-yl)methanone
CID 25347255
(3R)-3-(3-methoxy-4-phenylmethoxyphenyl)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 98443771
Methyl 3-(7-amino-1-hydroxyisoindol-2-yl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoate
CID 91275705
1-[4-(5,6-Dimethoxy-1,3-dihydroisoindol-2-yl)butyl]-4-(2-fluoroethoxy)indole
CID 169494482
2-[1-(3-Ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-4-pyrrol-1-ylisoindole-1,3-dione
CID 11677119
2-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-3-oxobutyl]-4-pyrrol-1-ylisoindole-1,3-dione
CID 12109815
2-[1-(3-Ethoxy-4-methoxyphenyl)-3-oxobutyl]-4-pyrrol-1-ylisoindole-1,3-dione
CID 12110004
2-[1-(3-Ethoxy-4-methoxyphenyl)-3-oxobutyl]-4-(pyrrol-1-ylmethyl)isoindole-1,3-dione
CID 18758340
5-(3-Cyclopentyloxy-4-methoxyphenyl)-1-methyl-2-(pyridin-3-ylmethyl)pyrazolidin-3-one
CID 19777305
5-(3-Cyclopentyloxy-4-methoxyphenyl)-1-methyl-2-(pyridin-3-ylmethyl)pyrazolidin-3-one;hydrochloride
CID 19792764

Frequently Asked Questions

What is the IUPAC name of 4-(3-cyclopentyloxy-4-methoxyphenyl)-4-(4-pyrrol-1-yl-1,3-dihydroisoindol-2-yl)butan-2-one?
The IUPAC name of 4-(3-cyclopentyloxy-4-methoxyphenyl)-4-(4-pyrrol-1-yl-1,3-dihydroisoindol-2-yl)butan-2-one (CID 123347103) is 4-(3-cyclopentyloxy-4-methoxyphenyl)-4-(4-pyrrol-1-yl-1,3-dihydroisoindol-2-yl)butan-2-one.
What is the SMILES notation for 4-(3-cyclopentyloxy-4-methoxyphenyl)-4-(4-pyrrol-1-yl-1,3-dihydroisoindol-2-yl)butan-2-one?
The canonical SMILES for 4-(3-cyclopentyloxy-4-methoxyphenyl)-4-(4-pyrrol-1-yl-1,3-dihydroisoindol-2-yl)butan-2-one is COc1ccc(C(CC(C)=O)N2Cc3cccc(-n4cccc4)c3C2)cc1OC1CCCC1.
What is the InChIKey of 4-(3-cyclopentyloxy-4-methoxyphenyl)-4-(4-pyrrol-1-yl-1,3-dihydroisoindol-2-yl)butan-2-one?
The InChIKey is AYLUKVVCLVYCLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O3/c1-20(31)16-26(21-12-13-27(32-2)28(17-21)33-23-9-3-4-10-23)30-18-22-8-7-11-25(24(22)19-30)29-14-5-6-15-29/h5-8,11-15,17,23,26H,3-4,9-10,16,18-19H2,1-2H3.
What are the key properties of 4-(3-cyclopentyloxy-4-methoxyphenyl)-4-(4-pyrrol-1-yl-1,3-dihydroisoindol-2-yl)butan-2-one?
4-(3-cyclopentyloxy-4-methoxyphenyl)-4-(4-pyrrol-1-yl-1,3-dihydroisoindol-2-yl)butan-2-one has a molecular weight of 444.58 g/mol, XLogP of 5.84, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyclopentyloxy-4-methoxyphenyl)-4-(4-pyrrol-1-yl-1,3-dihydroisoindol-2-yl)butan-2-one is sourced from PubChem (CID 123347103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).