2,3-dihydroisoindol-1-one;2-(4-hydroxyphenyl)-3-methyl-1-pentylindol-5-ol

C28H30N2O3 — CID 23041892

IUPAC2,3-dihydroisoindol-1-one;2-(4-hydroxyphenyl)-3-methyl-1-pentylindol-5-ol
SMILESCCCCCn1c(-c2ccc(O)cc2)c(C)c2cc(O)ccc21.O=C1NCc2ccccc21
InChIInChI=1S/C20H23NO2.C8H7NO/c1-3-4-5-12-21-19-11-10-17(23)13-18(19)14(2)20(21)15-6-8-16(22)9-7-15;10-8-7-4-2-1-3-6(7)5-9-8/h6-11,13,22-23H,3-5,12H2,1-2H3;1-4H,5H2,(H,9,10)
InChIKeyHRBRJXNHAYELAF-UHFFFAOYSA-N
MW442.56 g/mol
LogP6.15
Rot. Bonds5

About 2,3-dihydroisoindol-1-one;2-(4-hydroxyphenyl)-3-methyl-1-pentylindol-5-ol

2,3-dihydroisoindol-1-one;2-(4-hydroxyphenyl)-3-methyl-1-pentylindol-5-ol (PubChem CID 23041892) has the molecular formula C28H30N2O3 and a molecular weight of 442.56 g/mol. Its IUPAC name is 2,3-dihydroisoindol-1-one;2-(4-hydroxyphenyl)-3-methyl-1-pentylindol-5-ol.

Molecular Properties

Compound Name2,3-dihydroisoindol-1-one;2-(4-hydroxyphenyl)-3-methyl-1-pentylindol-5-ol
PubChem CID23041892
Molecular FormulaC28H30N2O3
Molecular Weight442.56 g/mol
Exact Mass442.23
IUPAC Name2,3-dihydroisoindol-1-one;2-(4-hydroxyphenyl)-3-methyl-1-pentylindol-5-ol
SMILESCCCCCn1c(-c2ccc(O)cc2)c(C)c2cc(O)ccc21.O=C1NCc2ccccc21
InChIInChI=1S/C20H23NO2.C8H7NO/c1-3-4-5-12-21-19-11-10-17(23)13-18(19)14(2)20(21)15-6-8-16(22)9-7-15;10-8-7-4-2-1-3-6(7)5-9-8/h6-11,13,22-23H,3-5,12H2,1-2H3;1-4H,5H2,(H,9,10)
InChIKeyHRBRJXNHAYELAF-UHFFFAOYSA-N
XLogP6.15
TPSA74.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.56
LogP ≤ 56.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(4-hydroxyphenyl)-3-methyl-1-propylindol-5-ol
CID 13408392
1-ethyl-4-[4-[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]butyl]piperazine-2,3-dione
CID 141451332
1-[4-(4-ethylpiperazin-1-yl)butyl]-2-(4-hydroxyphenyl)-3-methylindol-5-ol
CID 141453727
2-(4-hydroxyphenyl)-3-methyl-1-(4-pyrrolidin-1-ylbutyl)indol-5-ol
CID 15925647
2-(4-hydroxyphenyl)-3-methyl-1-(8-pyrrolidin-1-yloctyl)indol-5-ol
CID 15925649
2-[4-[5-methoxy-2-(4-methoxyphenyl)-3-methylindol-1-yl]butyl]isoindole-1,3-dione
CID 14873552
9-butylcarbazol-3-ol
CID 140908966
6-[5-hydroxy-3-methyl-2-(4-methylsulfanylphenyl)indol-1-yl]-N-(1-phenylethyl)hexanamide
CID 22079876
3-methyl-2-(4-phenylselanylphenyl)-1-[6-(propan-2-ylamino)hexyl]indol-5-ol
CID 18984812
2-(4-hydroxyphenyl)-1,3-dipropylindol-5-ol
CID 13408397
2-(4-hydroxyphenyl)-3-methyl-1-[[4-(4-pentylsulfonylbutoxy)phenyl]methyl]indol-5-ol
CID 10098655
[4-[[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]methyl]phenyl] hypoiodite
CID 166660979

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroisoindol-1-one;2-(4-hydroxyphenyl)-3-methyl-1-pentylindol-5-ol?
The IUPAC name of 2,3-dihydroisoindol-1-one;2-(4-hydroxyphenyl)-3-methyl-1-pentylindol-5-ol (CID 23041892) is 2,3-dihydroisoindol-1-one;2-(4-hydroxyphenyl)-3-methyl-1-pentylindol-5-ol.
What is the SMILES notation for 2,3-dihydroisoindol-1-one;2-(4-hydroxyphenyl)-3-methyl-1-pentylindol-5-ol?
The canonical SMILES for 2,3-dihydroisoindol-1-one;2-(4-hydroxyphenyl)-3-methyl-1-pentylindol-5-ol is CCCCCn1c(-c2ccc(O)cc2)c(C)c2cc(O)ccc21.O=C1NCc2ccccc21.
What is the InChIKey of 2,3-dihydroisoindol-1-one;2-(4-hydroxyphenyl)-3-methyl-1-pentylindol-5-ol?
The InChIKey is HRBRJXNHAYELAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO2.C8H7NO/c1-3-4-5-12-21-19-11-10-17(23)13-18(19)14(2)20(21)15-6-8-16(22)9-7-15;10-8-7-4-2-1-3-6(7)5-9-8/h6-11,13,22-23H,3-5,12H2,1-2H3;1-4H,5H2,(H,9,10).
What are the key properties of 2,3-dihydroisoindol-1-one;2-(4-hydroxyphenyl)-3-methyl-1-pentylindol-5-ol?
2,3-dihydroisoindol-1-one;2-(4-hydroxyphenyl)-3-methyl-1-pentylindol-5-ol has a molecular weight of 442.56 g/mol, XLogP of 6.15, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroisoindol-1-one;2-(4-hydroxyphenyl)-3-methyl-1-pentylindol-5-ol is sourced from PubChem (CID 23041892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).