4-[(E)-4-hydroxy-3-methylbut-2-enyl]-2,5-bis(1H-indol-3-yl)-3,6-dimethoxyphenol

C29H28N2O4 — CID 11754391

IUPAC4-[(E)-4-hydroxy-3-methylbut-2-enyl]-2,5-bis(1H-indol-3-yl)-3,6-dimethoxyphenol
SMILESCOc1c(C/C=C(\C)CO)c(-c2c[nH]c3ccccc23)c(OC)c(O)c1-c1c[nH]c2ccccc12
InChIInChI=1S/C29H28N2O4/c1-17(16-32)12-13-20-25(21-14-30-23-10-6-4-8-18(21)23)29(35-3)27(33)26(28(20)34-2)22-15-31-24-11-7-5-9-19(22)24/h4-12,14-15,30-33H,13,16H2,1-3H3/b17-12+
InChIKeyWFEYRYIESDXIIL-SFQUDFHCSA-N
MW468.55 g/mol
LogP6.19
Rot. Bonds7

About 4-[(E)-4-hydroxy-3-methylbut-2-enyl]-2,5-bis(1H-indol-3-yl)-3,6-dimethoxyphenol

4-[(E)-4-hydroxy-3-methylbut-2-enyl]-2,5-bis(1H-indol-3-yl)-3,6-dimethoxyphenol (PubChem CID 11754391) has the molecular formula C29H28N2O4 and a molecular weight of 468.55 g/mol. Its IUPAC name is 4-[(E)-4-hydroxy-3-methylbut-2-enyl]-2,5-bis(1H-indol-3-yl)-3,6-dimethoxyphenol.

Molecular Properties

Compound Name4-[(E)-4-hydroxy-3-methylbut-2-enyl]-2,5-bis(1H-indol-3-yl)-3,6-dimethoxyphenol
PubChem CID11754391
Molecular FormulaC29H28N2O4
Molecular Weight468.55 g/mol
Exact Mass468.20
IUPAC Name4-[(E)-4-hydroxy-3-methylbut-2-enyl]-2,5-bis(1H-indol-3-yl)-3,6-dimethoxyphenol
SMILESCOc1c(C/C=C(\C)CO)c(-c2c[nH]c3ccccc23)c(OC)c(O)c1-c1c[nH]c2ccccc12
InChIInChI=1S/C29H28N2O4/c1-17(16-32)12-13-20-25(21-14-30-23-10-6-4-8-18(21)23)29(35-3)27(33)26(28(20)34-2)22-15-31-24-11-7-5-9-19(22)24/h4-12,14-15,30-33H,13,16H2,1-3H3/b17-12+
InChIKeyWFEYRYIESDXIIL-SFQUDFHCSA-N
XLogP6.19
TPSA90.50 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.55
LogP ≤ 56.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-4-hydroxy-3-methylbut-2-enyl]-2,5-bis(1H-indol-3-yl)-3,6-dimethoxyphenol?
The IUPAC name of 4-[(E)-4-hydroxy-3-methylbut-2-enyl]-2,5-bis(1H-indol-3-yl)-3,6-dimethoxyphenol (CID 11754391) is 4-[(E)-4-hydroxy-3-methylbut-2-enyl]-2,5-bis(1H-indol-3-yl)-3,6-dimethoxyphenol.
What is the SMILES notation for 4-[(E)-4-hydroxy-3-methylbut-2-enyl]-2,5-bis(1H-indol-3-yl)-3,6-dimethoxyphenol?
The canonical SMILES for 4-[(E)-4-hydroxy-3-methylbut-2-enyl]-2,5-bis(1H-indol-3-yl)-3,6-dimethoxyphenol is COc1c(C/C=C(\C)CO)c(-c2c[nH]c3ccccc23)c(OC)c(O)c1-c1c[nH]c2ccccc12.
What is the InChIKey of 4-[(E)-4-hydroxy-3-methylbut-2-enyl]-2,5-bis(1H-indol-3-yl)-3,6-dimethoxyphenol?
The InChIKey is WFEYRYIESDXIIL-SFQUDFHCSA-N. The full InChI is InChI=1S/C29H28N2O4/c1-17(16-32)12-13-20-25(21-14-30-23-10-6-4-8-18(21)23)29(35-3)27(33)26(28(20)34-2)22-15-31-24-11-7-5-9-19(22)24/h4-12,14-15,30-33H,13,16H2,1-3H3/b17-12+.
What are the key properties of 4-[(E)-4-hydroxy-3-methylbut-2-enyl]-2,5-bis(1H-indol-3-yl)-3,6-dimethoxyphenol?
4-[(E)-4-hydroxy-3-methylbut-2-enyl]-2,5-bis(1H-indol-3-yl)-3,6-dimethoxyphenol has a molecular weight of 468.55 g/mol, XLogP of 6.19, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-4-hydroxy-3-methylbut-2-enyl]-2,5-bis(1H-indol-3-yl)-3,6-dimethoxyphenol is sourced from PubChem (CID 11754391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).