4-hydroxy-2-methyl-6-[(7-methyl-4,9a-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-5-propan-2-ylcyclohexa-2,4-dien-1-one;4-hydroxy-2-methyl-6-[(7-methyl-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-5-propan-2-ylcyclohexa-2,4-dien-1-one;5-methyl-3-[(7-methyl-4,9a-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-2-propan-2-ylbenzene-1,4-diol;5-methyl-3-[(7-methyl-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-2-propan-2-ylbenzene-1,4-diol

C92H104N8O8 — CID 165000504

About 4-hydroxy-2-methyl-6-[(7-methyl-4,9a-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-5-propan-2-ylcyclohexa-2,4-dien-1-one;4-hydroxy-2-methyl-6-[(7-methyl-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-5-propan-2-ylcyclohexa-2,4-dien-1-one;5-methyl-3-[(7-methyl-4,9a-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-2-propan-2-ylbenzene-1,4-diol;5-methyl-3-[(7-methyl-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-2-propan-2-ylbenzene-1,4-diol

4-hydroxy-2-methyl-6-[(7-methyl-4,9a-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-5-propan-2-ylcyclohexa-2,4-dien-1-one;4-hydroxy-2-methyl-6-[(7-methyl-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-5-propan-2-ylcyclohexa-2,4-dien-1-one;5-methyl-3-[(7-methyl-4,9a-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-2-propan-2-ylbenzene-1,4-diol;5-methyl-3-[(7-methyl-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-2-propan-2-ylbenzene-1,4-diol (PubChem CID 165000504) has the molecular formula C92H104N8O8 and a molecular weight of 1449.89 g/mol. Its IUPAC name is 4-hydroxy-2-methyl-6-[(7-methyl-4,9a-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-5-propan-2-ylcyclohexa-2,4-dien-1-one;4-hydroxy-2-methyl-6-[(7-methyl-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-5-propan-2-ylcyclohexa-2,4-dien-1-one;5-methyl-3-[(7-methyl-4,9a-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-2-propan-2-ylbenzene-1,4-diol;5-methyl-3-[(7-methyl-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-2-propan-2-ylbenzene-1,4-diol.

Molecular Properties

• Compound Name: 4-hydroxy-2-methyl-6-[(7-methyl-4,9a-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-5-propan-2-ylcyclohexa-2,4-dien-1-one;4-hydroxy-2-methyl-6-[(7-methyl-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-5-propan-2-ylcyclohexa-2,4-dien-1-one;5-methyl-3-[(7-methyl-4,9a-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-2-propan-2-ylbenzene-1,4-diol;5-methyl-3-[(7-methyl-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-2-propan-2-ylbenzene-1,4-diol
• PubChem CID: 165000504
• Molecular Formula: C92H104N8O8
• Molecular Weight: 1449.89 g/mol
• Exact Mass: 1448.80
• IUPAC Name: 4-hydroxy-2-methyl-6-[(7-methyl-4,9a-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-5-propan-2-ylcyclohexa-2,4-dien-1-one;4-hydroxy-2-methyl-6-[(7-methyl-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-5-propan-2-ylcyclohexa-2,4-dien-1-one;5-methyl-3-[(7-methyl-4,9a-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-2-propan-2-ylbenzene-1,4-diol;5-methyl-3-[(7-methyl-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-2-propan-2-ylbenzene-1,4-diol
• SMILES: CC1=CC(O)=C(C(C)C)C(CC2=NCCC3=c4ccc(C)cc4=NC23)C1=O.CC1=CC(O)=C(C(C)C)C(CC2=NCCc3c2[nH]c2cc(C)ccc32)C1=O.Cc1ccc2c(c1)=NC1C(Cc3c(O)c(C)cc(O)c3C(C)C)=NCCC=21.Cc1ccc2c3c([nH]c2c1)C(Cc1c(O)c(C)cc(O)c1C(C)C)=NCC3
• InChI: InChI=1S/4C23H26N2O2/c4*1-12(2)21-17(23(27)14(4)10-20(21)26)11-19-22-16(7-8-24-19)15-6-5-13(3)9-18(15)25-22/h5-6,9-10,12,25-27H,7-8,11H2,1-4H3;5-6,9-10,12,22,26-27H,7-8,11H2,1-4H3;5-6,9-10,12,17,25-26H,7-8,11H2,1-4H3;5-6,9-10,12,17,22,26H,7-8,11H2,1-4H3
• InChIKey: IELJSVUCZPWZIF-UHFFFAOYSA-N
• XLogP: 15.81
• TPSA: 261.26 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1449.89
LogP ≤ 5	15.81
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-methyl-6-[(7-methyl-4,9a-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-5-propan-2-ylcyclohexa-2,4-dien-1-one;4-hydroxy-2-methyl-6-[(7-methyl-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-5-propan-2-ylcyclohexa-2,4-dien-1-one;5-methyl-3-[(7-methyl-4,9a-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-2-propan-2-ylbenzene-1,4-diol;5-methyl-3-[(7-methyl-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-2-propan-2-ylbenzene-1,4-diol?

The IUPAC name of 4-hydroxy-2-methyl-6-[(7-methyl-4,9a-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-5-propan-2-ylcyclohexa-2,4-dien-1-one;4-hydroxy-2-methyl-6-[(7-methyl-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-5-propan-2-ylcyclohexa-2,4-dien-1-one;5-methyl-3-[(7-methyl-4,9a-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-2-propan-2-ylbenzene-1,4-diol;5-methyl-3-[(7-methyl-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-2-propan-2-ylbenzene-1,4-diol (CID 165000504) is 4-hydroxy-2-methyl-6-[(7-methyl-4,9a-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-5-propan-2-ylcyclohexa-2,4-dien-1-one;4-hydroxy-2-methyl-6-[(7-methyl-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-5-propan-2-ylcyclohexa-2,4-dien-1-one;5-methyl-3-[(7-methyl-4,9a-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-2-propan-2-ylbenzene-1,4-diol;5-methyl-3-[(7-methyl-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-2-propan-2-ylbenzene-1,4-diol.

What is the SMILES notation for 4-hydroxy-2-methyl-6-[(7-methyl-4,9a-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-5-propan-2-ylcyclohexa-2,4-dien-1-one;4-hydroxy-2-methyl-6-[(7-methyl-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-5-propan-2-ylcyclohexa-2,4-dien-1-one;5-methyl-3-[(7-methyl-4,9a-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-2-propan-2-ylbenzene-1,4-diol;5-methyl-3-[(7-methyl-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-2-propan-2-ylbenzene-1,4-diol?

The canonical SMILES for 4-hydroxy-2-methyl-6-[(7-methyl-4,9a-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-5-propan-2-ylcyclohexa-2,4-dien-1-one;4-hydroxy-2-methyl-6-[(7-methyl-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-5-propan-2-ylcyclohexa-2,4-dien-1-one;5-methyl-3-[(7-methyl-4,9a-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-2-propan-2-ylbenzene-1,4-diol;5-methyl-3-[(7-methyl-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-2-propan-2-ylbenzene-1,4-diol is CC1=CC(O)=C(C(C)C)C(CC2=NCCC3=c4ccc(C)cc4=NC23)C1=O.CC1=CC(O)=C(C(C)C)C(CC2=NCCc3c2[nH]c2cc(C)ccc32)C1=O.Cc1ccc2c(c1)=NC1C(Cc3c(O)c(C)cc(O)c3C(C)C)=NCCC=21.Cc1ccc2c3c([nH]c2c1)C(Cc1c(O)c(C)cc(O)c1C(C)C)=NCC3.

What is the InChIKey of 4-hydroxy-2-methyl-6-[(7-methyl-4,9a-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-5-propan-2-ylcyclohexa-2,4-dien-1-one;4-hydroxy-2-methyl-6-[(7-methyl-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-5-propan-2-ylcyclohexa-2,4-dien-1-one;5-methyl-3-[(7-methyl-4,9a-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-2-propan-2-ylbenzene-1,4-diol;5-methyl-3-[(7-methyl-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-2-propan-2-ylbenzene-1,4-diol?

The InChIKey is IELJSVUCZPWZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/4C23H26N2O2/c4*1-12(2)21-17(23(27)14(4)10-20(21)26)11-19-22-16(7-8-24-19)15-6-5-13(3)9-18(15)25-22/h5-6,9-10,12,25-27H,7-8,11H2,1-4H3;5-6,9-10,12,22,26-27H,7-8,11H2,1-4H3;5-6,9-10,12,17,25-26H,7-8,11H2,1-4H3;5-6,9-10,12,17,22,26H,7-8,11H2,1-4H3.

What are the key properties of 4-hydroxy-2-methyl-6-[(7-methyl-4,9a-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-5-propan-2-ylcyclohexa-2,4-dien-1-one;4-hydroxy-2-methyl-6-[(7-methyl-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-5-propan-2-ylcyclohexa-2,4-dien-1-one;5-methyl-3-[(7-methyl-4,9a-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-2-propan-2-ylbenzene-1,4-diol;5-methyl-3-[(7-methyl-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-2-propan-2-ylbenzene-1,4-diol?

4-hydroxy-2-methyl-6-[(7-methyl-4,9a-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-5-propan-2-ylcyclohexa-2,4-dien-1-one;4-hydroxy-2-methyl-6-[(7-methyl-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-5-propan-2-ylcyclohexa-2,4-dien-1-one;5-methyl-3-[(7-methyl-4,9a-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-2-propan-2-ylbenzene-1,4-diol;5-methyl-3-[(7-methyl-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-2-propan-2-ylbenzene-1,4-diol has a molecular weight of 1449.89 g/mol, XLogP of 15.81, 12 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-2-methyl-6-[(7-methyl-4,9a-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-5-propan-2-ylcyclohexa-2,4-dien-1-one;4-hydroxy-2-methyl-6-[(7-methyl-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-5-propan-2-ylcyclohexa-2,4-dien-1-one;5-methyl-3-[(7-methyl-4,9a-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-2-propan-2-ylbenzene-1,4-diol;5-methyl-3-[(7-methyl-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-2-propan-2-ylbenzene-1,4-diol is sourced from PubChem (CID 165000504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).