4-hydroxy-3,6-bis(1H-indol-3-yl)-5-(3-methylbut-2-enyl)cyclohexa-3,5-diene-1,2-dione

C27H22N2O3 — CID 10432364

IUPAC4-hydroxy-3,6-bis(1H-indol-3-yl)-5-(3-methylbut-2-enyl)cyclohexa-3,5-diene-1,2-dione
SMILESCC(C)=CCC1=C(c2c[nH]c3ccccc23)C(=O)C(=O)C(c2c[nH]c3ccccc23)=C1O
InChIInChI=1S/C27H22N2O3/c1-15(2)11-12-18-23(19-13-28-21-9-5-3-7-16(19)21)26(31)27(32)24(25(18)30)20-14-29-22-10-6-4-8-17(20)22/h3-11,13-14,28-30H,12H2,1-2H3
InChIKeyKTLJMAJOQBABFT-UHFFFAOYSA-N
MW422.48 g/mol
LogP5.88
Rot. Bonds4

About 4-hydroxy-3,6-bis(1H-indol-3-yl)-5-(3-methylbut-2-enyl)cyclohexa-3,5-diene-1,2-dione

4-hydroxy-3,6-bis(1H-indol-3-yl)-5-(3-methylbut-2-enyl)cyclohexa-3,5-diene-1,2-dione (PubChem CID 10432364) has the molecular formula C27H22N2O3 and a molecular weight of 422.48 g/mol. Its IUPAC name is 4-hydroxy-3,6-bis(1H-indol-3-yl)-5-(3-methylbut-2-enyl)cyclohexa-3,5-diene-1,2-dione.

Molecular Properties

Compound Name4-hydroxy-3,6-bis(1H-indol-3-yl)-5-(3-methylbut-2-enyl)cyclohexa-3,5-diene-1,2-dione
PubChem CID10432364
Molecular FormulaC27H22N2O3
Molecular Weight422.48 g/mol
Exact Mass422.16
IUPAC Name4-hydroxy-3,6-bis(1H-indol-3-yl)-5-(3-methylbut-2-enyl)cyclohexa-3,5-diene-1,2-dione
SMILESCC(C)=CCC1=C(c2c[nH]c3ccccc23)C(=O)C(=O)C(c2c[nH]c3ccccc23)=C1O
InChIInChI=1S/C27H22N2O3/c1-15(2)11-12-18-23(19-13-28-21-9-5-3-7-16(19)21)26(31)27(32)24(25(18)30)20-14-29-22-10-6-4-8-17(20)22/h3-11,13-14,28-30H,12H2,1-2H3
InChIKeyKTLJMAJOQBABFT-UHFFFAOYSA-N
XLogP5.88
TPSA85.95 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.48
LogP ≤ 55.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3,6-bis(1H-indol-3-yl)-5-(3-methylbut-2-enyl)cyclohexa-3,5-diene-1,2-dione?
The IUPAC name of 4-hydroxy-3,6-bis(1H-indol-3-yl)-5-(3-methylbut-2-enyl)cyclohexa-3,5-diene-1,2-dione (CID 10432364) is 4-hydroxy-3,6-bis(1H-indol-3-yl)-5-(3-methylbut-2-enyl)cyclohexa-3,5-diene-1,2-dione.
What is the SMILES notation for 4-hydroxy-3,6-bis(1H-indol-3-yl)-5-(3-methylbut-2-enyl)cyclohexa-3,5-diene-1,2-dione?
The canonical SMILES for 4-hydroxy-3,6-bis(1H-indol-3-yl)-5-(3-methylbut-2-enyl)cyclohexa-3,5-diene-1,2-dione is CC(C)=CCC1=C(c2c[nH]c3ccccc23)C(=O)C(=O)C(c2c[nH]c3ccccc23)=C1O.
What is the InChIKey of 4-hydroxy-3,6-bis(1H-indol-3-yl)-5-(3-methylbut-2-enyl)cyclohexa-3,5-diene-1,2-dione?
The InChIKey is KTLJMAJOQBABFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O3/c1-15(2)11-12-18-23(19-13-28-21-9-5-3-7-16(19)21)26(31)27(32)24(25(18)30)20-14-29-22-10-6-4-8-17(20)22/h3-11,13-14,28-30H,12H2,1-2H3.
What are the key properties of 4-hydroxy-3,6-bis(1H-indol-3-yl)-5-(3-methylbut-2-enyl)cyclohexa-3,5-diene-1,2-dione?
4-hydroxy-3,6-bis(1H-indol-3-yl)-5-(3-methylbut-2-enyl)cyclohexa-3,5-diene-1,2-dione has a molecular weight of 422.48 g/mol, XLogP of 5.88, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3,6-bis(1H-indol-3-yl)-5-(3-methylbut-2-enyl)cyclohexa-3,5-diene-1,2-dione is sourced from PubChem (CID 10432364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).