7-(1H-indol-5-yl)-1-(3,4,5-trimethoxyphenyl)isoquinoline

C26H22N2O3 — CID 53379480

IUPAC7-(1H-indol-5-yl)-1-(3,4,5-trimethoxyphenyl)isoquinoline
SMILESCOc1cc(-c2nccc3ccc(-c4ccc5[nH]ccc5c4)cc23)cc(OC)c1OC
InChIInChI=1S/C26H22N2O3/c1-29-23-14-20(15-24(30-2)26(23)31-3)25-21-13-18(5-4-16(21)8-11-28-25)17-6-7-22-19(12-17)9-10-27-22/h4-15,27H,1-3H3
InChIKeyWBKMGZIPLUZPPR-UHFFFAOYSA-N
MW410.47 g/mol
LogP6.08
Rot. Bonds5

About 7-(1H-indol-5-yl)-1-(3,4,5-trimethoxyphenyl)isoquinoline

7-(1H-indol-5-yl)-1-(3,4,5-trimethoxyphenyl)isoquinoline (PubChem CID 53379480) has the molecular formula C26H22N2O3 and a molecular weight of 410.47 g/mol. Its IUPAC name is 7-(1H-indol-5-yl)-1-(3,4,5-trimethoxyphenyl)isoquinoline.

Molecular Properties

Compound Name7-(1H-indol-5-yl)-1-(3,4,5-trimethoxyphenyl)isoquinoline
PubChem CID53379480
Molecular FormulaC26H22N2O3
Molecular Weight410.47 g/mol
Exact Mass410.16
IUPAC Name7-(1H-indol-5-yl)-1-(3,4,5-trimethoxyphenyl)isoquinoline
SMILESCOc1cc(-c2nccc3ccc(-c4ccc5[nH]ccc5c4)cc23)cc(OC)c1OC
InChIInChI=1S/C26H22N2O3/c1-29-23-14-20(15-24(30-2)26(23)31-3)25-21-13-18(5-4-16(21)8-11-28-25)17-6-7-22-19(12-17)9-10-27-22/h4-15,27H,1-3H3
InChIKeyWBKMGZIPLUZPPR-UHFFFAOYSA-N
XLogP6.08
TPSA56.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.47
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(1H-indol-5-yl)-1-(3,4,5-trimethoxyphenyl)isoquinoline?
The IUPAC name of 7-(1H-indol-5-yl)-1-(3,4,5-trimethoxyphenyl)isoquinoline (CID 53379480) is 7-(1H-indol-5-yl)-1-(3,4,5-trimethoxyphenyl)isoquinoline.
What is the SMILES notation for 7-(1H-indol-5-yl)-1-(3,4,5-trimethoxyphenyl)isoquinoline?
The canonical SMILES for 7-(1H-indol-5-yl)-1-(3,4,5-trimethoxyphenyl)isoquinoline is COc1cc(-c2nccc3ccc(-c4ccc5[nH]ccc5c4)cc23)cc(OC)c1OC.
What is the InChIKey of 7-(1H-indol-5-yl)-1-(3,4,5-trimethoxyphenyl)isoquinoline?
The InChIKey is WBKMGZIPLUZPPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O3/c1-29-23-14-20(15-24(30-2)26(23)31-3)25-21-13-18(5-4-16(21)8-11-28-25)17-6-7-22-19(12-17)9-10-27-22/h4-15,27H,1-3H3.
What are the key properties of 7-(1H-indol-5-yl)-1-(3,4,5-trimethoxyphenyl)isoquinoline?
7-(1H-indol-5-yl)-1-(3,4,5-trimethoxyphenyl)isoquinoline has a molecular weight of 410.47 g/mol, XLogP of 6.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1H-indol-5-yl)-1-(3,4,5-trimethoxyphenyl)isoquinoline is sourced from PubChem (CID 53379480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).