3,6-bis(1H-indol-3-yl)-4-methoxy-5-(3-methylbut-2-enyl)benzene-1,2-diol

C28H26N2O3 — CID 10048768

IUPAC3,6-bis(1H-indol-3-yl)-4-methoxy-5-(3-methylbut-2-enyl)benzene-1,2-diol
SMILESCOc1c(CC=C(C)C)c(-c2c[nH]c3ccccc23)c(O)c(O)c1-c1c[nH]c2ccccc12
InChIInChI=1S/C28H26N2O3/c1-16(2)12-13-19-24(20-14-29-22-10-6-4-8-17(20)22)26(31)27(32)25(28(19)33-3)21-15-30-23-11-7-5-9-18(21)23/h4-12,14-15,29-32H,13H2,1-3H3
InChIKeySAKHMTSOQDRICH-UHFFFAOYSA-N
MW438.53 g/mol
LogP6.91
Rot. Bonds5

About 3,6-bis(1H-indol-3-yl)-4-methoxy-5-(3-methylbut-2-enyl)benzene-1,2-diol

3,6-bis(1H-indol-3-yl)-4-methoxy-5-(3-methylbut-2-enyl)benzene-1,2-diol (PubChem CID 10048768) has the molecular formula C28H26N2O3 and a molecular weight of 438.53 g/mol. Its IUPAC name is 3,6-bis(1H-indol-3-yl)-4-methoxy-5-(3-methylbut-2-enyl)benzene-1,2-diol.

Molecular Properties

Compound Name3,6-bis(1H-indol-3-yl)-4-methoxy-5-(3-methylbut-2-enyl)benzene-1,2-diol
PubChem CID10048768
Molecular FormulaC28H26N2O3
Molecular Weight438.53 g/mol
Exact Mass438.19
IUPAC Name3,6-bis(1H-indol-3-yl)-4-methoxy-5-(3-methylbut-2-enyl)benzene-1,2-diol
SMILESCOc1c(CC=C(C)C)c(-c2c[nH]c3ccccc23)c(O)c(O)c1-c1c[nH]c2ccccc12
InChIInChI=1S/C28H26N2O3/c1-16(2)12-13-19-24(20-14-29-22-10-6-4-8-17(20)22)26(31)27(32)25(28(19)33-3)21-15-30-23-11-7-5-9-18(21)23/h4-12,14-15,29-32H,13H2,1-3H3
InChIKeySAKHMTSOQDRICH-UHFFFAOYSA-N
XLogP6.91
TPSA81.27 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.53
LogP ≤ 56.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,6-bis(1H-indol-3-yl)-4-methoxy-5-(3-methylbut-2-enyl)benzene-1,2-diol?
The IUPAC name of 3,6-bis(1H-indol-3-yl)-4-methoxy-5-(3-methylbut-2-enyl)benzene-1,2-diol (CID 10048768) is 3,6-bis(1H-indol-3-yl)-4-methoxy-5-(3-methylbut-2-enyl)benzene-1,2-diol.
What is the SMILES notation for 3,6-bis(1H-indol-3-yl)-4-methoxy-5-(3-methylbut-2-enyl)benzene-1,2-diol?
The canonical SMILES for 3,6-bis(1H-indol-3-yl)-4-methoxy-5-(3-methylbut-2-enyl)benzene-1,2-diol is COc1c(CC=C(C)C)c(-c2c[nH]c3ccccc23)c(O)c(O)c1-c1c[nH]c2ccccc12.
What is the InChIKey of 3,6-bis(1H-indol-3-yl)-4-methoxy-5-(3-methylbut-2-enyl)benzene-1,2-diol?
The InChIKey is SAKHMTSOQDRICH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O3/c1-16(2)12-13-19-24(20-14-29-22-10-6-4-8-17(20)22)26(31)27(32)25(28(19)33-3)21-15-30-23-11-7-5-9-18(21)23/h4-12,14-15,29-32H,13H2,1-3H3.
What are the key properties of 3,6-bis(1H-indol-3-yl)-4-methoxy-5-(3-methylbut-2-enyl)benzene-1,2-diol?
3,6-bis(1H-indol-3-yl)-4-methoxy-5-(3-methylbut-2-enyl)benzene-1,2-diol has a molecular weight of 438.53 g/mol, XLogP of 6.91, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis(1H-indol-3-yl)-4-methoxy-5-(3-methylbut-2-enyl)benzene-1,2-diol is sourced from PubChem (CID 10048768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).