2,5-dihydroxy-3-[7-(3-methylbut-2-enyl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione;2,5-dihydroxy-3-(1-methylindol-3-yl)-6-phenylcyclohexa-2,5-diene-1,4-dione;2,5-dihydroxy-3-(7-phenylmethoxy-1H-indol-3-yl)cyclohexa-2,5-diene-1,4-dione

C61H47N3O13 — CID 158590242

About 2,5-dihydroxy-3-[7-(3-methylbut-2-enyl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione;2,5-dihydroxy-3-(1-methylindol-3-yl)-6-phenylcyclohexa-2,5-diene-1,4-dione;2,5-dihydroxy-3-(7-phenylmethoxy-1H-indol-3-yl)cyclohexa-2,5-diene-1,4-dione

2,5-dihydroxy-3-[7-(3-methylbut-2-enyl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione;2,5-dihydroxy-3-(1-methylindol-3-yl)-6-phenylcyclohexa-2,5-diene-1,4-dione;2,5-dihydroxy-3-(7-phenylmethoxy-1H-indol-3-yl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 158590242) has the molecular formula C61H47N3O13 and a molecular weight of 1030.05 g/mol. Its IUPAC name is 2,5-dihydroxy-3-[7-(3-methylbut-2-enyl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione;2,5-dihydroxy-3-(1-methylindol-3-yl)-6-phenylcyclohexa-2,5-diene-1,4-dione;2,5-dihydroxy-3-(7-phenylmethoxy-1H-indol-3-yl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

• Compound Name: 2,5-dihydroxy-3-[7-(3-methylbut-2-enyl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione;2,5-dihydroxy-3-(1-methylindol-3-yl)-6-phenylcyclohexa-2,5-diene-1,4-dione;2,5-dihydroxy-3-(7-phenylmethoxy-1H-indol-3-yl)cyclohexa-2,5-diene-1,4-dione
• PubChem CID: 158590242
• Molecular Formula: C61H47N3O13
• Molecular Weight: 1030.05 g/mol
• Exact Mass: 1029.31
• IUPAC Name: 2,5-dihydroxy-3-[7-(3-methylbut-2-enyl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione;2,5-dihydroxy-3-(1-methylindol-3-yl)-6-phenylcyclohexa-2,5-diene-1,4-dione;2,5-dihydroxy-3-(7-phenylmethoxy-1H-indol-3-yl)cyclohexa-2,5-diene-1,4-dione
• SMILES: CC(C)=CCc1cccc2c(C3=C(O)C(=O)C=C(O)C3=O)c[nH]c12.Cn1cc(C2=C(O)C(=O)C(c3ccccc3)=C(O)C2=O)c2ccccc21.O=C1C=C(O)C(=O)C(c2c[nH]c3c(OCc4ccccc4)cccc23)=C1O
• InChI: InChI=1S/C21H15NO5.C21H15NO4.C19H17NO4/c23-15-9-16(24)21(26)18(20(15)25)14-10-22-19-13(14)7-4-8-17(19)27-11-12-5-2-1-3-6-12;1-22-11-14(13-9-5-6-10-15(13)22)17-20(25)18(23)16(19(24)21(17)26)12-7-3-2-4-8-12;1-10(2)6-7-11-4-3-5-12-13(9-20-17(11)12)16-18(23)14(21)8-15(22)19(16)24/h1-10,22-23,26H,11H2;2-11,23,26H,1H3;3-6,8-9,20-21,24H,7H2,1-2H3
• InChIKey: HUIVQNIQWCSKAF-UHFFFAOYSA-N
• XLogP: 10.72
• TPSA: 269.54 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1030.05
LogP ≤ 5	10.72
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,5-dihydroxy-3-[7-(3-methylbut-2-enyl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione;2,5-dihydroxy-3-(1-methylindol-3-yl)-6-phenylcyclohexa-2,5-diene-1,4-dione;2,5-dihydroxy-3-(7-phenylmethoxy-1H-indol-3-yl)cyclohexa-2,5-diene-1,4-dione?

The IUPAC name of 2,5-dihydroxy-3-[7-(3-methylbut-2-enyl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione;2,5-dihydroxy-3-(1-methylindol-3-yl)-6-phenylcyclohexa-2,5-diene-1,4-dione;2,5-dihydroxy-3-(7-phenylmethoxy-1H-indol-3-yl)cyclohexa-2,5-diene-1,4-dione (CID 158590242) is 2,5-dihydroxy-3-[7-(3-methylbut-2-enyl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione;2,5-dihydroxy-3-(1-methylindol-3-yl)-6-phenylcyclohexa-2,5-diene-1,4-dione;2,5-dihydroxy-3-(7-phenylmethoxy-1H-indol-3-yl)cyclohexa-2,5-diene-1,4-dione.

What is the SMILES notation for 2,5-dihydroxy-3-[7-(3-methylbut-2-enyl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione;2,5-dihydroxy-3-(1-methylindol-3-yl)-6-phenylcyclohexa-2,5-diene-1,4-dione;2,5-dihydroxy-3-(7-phenylmethoxy-1H-indol-3-yl)cyclohexa-2,5-diene-1,4-dione?

The canonical SMILES for 2,5-dihydroxy-3-[7-(3-methylbut-2-enyl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione;2,5-dihydroxy-3-(1-methylindol-3-yl)-6-phenylcyclohexa-2,5-diene-1,4-dione;2,5-dihydroxy-3-(7-phenylmethoxy-1H-indol-3-yl)cyclohexa-2,5-diene-1,4-dione is CC(C)=CCc1cccc2c(C3=C(O)C(=O)C=C(O)C3=O)c[nH]c12.Cn1cc(C2=C(O)C(=O)C(c3ccccc3)=C(O)C2=O)c2ccccc21.O=C1C=C(O)C(=O)C(c2c[nH]c3c(OCc4ccccc4)cccc23)=C1O.

What is the InChIKey of 2,5-dihydroxy-3-[7-(3-methylbut-2-enyl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione;2,5-dihydroxy-3-(1-methylindol-3-yl)-6-phenylcyclohexa-2,5-diene-1,4-dione;2,5-dihydroxy-3-(7-phenylmethoxy-1H-indol-3-yl)cyclohexa-2,5-diene-1,4-dione?

The InChIKey is HUIVQNIQWCSKAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15NO5.C21H15NO4.C19H17NO4/c23-15-9-16(24)21(26)18(20(15)25)14-10-22-19-13(14)7-4-8-17(19)27-11-12-5-2-1-3-6-12;1-22-11-14(13-9-5-6-10-15(13)22)17-20(25)18(23)16(19(24)21(17)26)12-7-3-2-4-8-12;1-10(2)6-7-11-4-3-5-12-13(9-20-17(11)12)16-18(23)14(21)8-15(22)19(16)24/h1-10,22-23,26H,11H2;2-11,23,26H,1H3;3-6,8-9,20-21,24H,7H2,1-2H3.

What are the key properties of 2,5-dihydroxy-3-[7-(3-methylbut-2-enyl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione;2,5-dihydroxy-3-(1-methylindol-3-yl)-6-phenylcyclohexa-2,5-diene-1,4-dione;2,5-dihydroxy-3-(7-phenylmethoxy-1H-indol-3-yl)cyclohexa-2,5-diene-1,4-dione?

2,5-dihydroxy-3-[7-(3-methylbut-2-enyl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione;2,5-dihydroxy-3-(1-methylindol-3-yl)-6-phenylcyclohexa-2,5-diene-1,4-dione;2,5-dihydroxy-3-(7-phenylmethoxy-1H-indol-3-yl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 1030.05 g/mol, XLogP of 10.72, 9 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-dihydroxy-3-[7-(3-methylbut-2-enyl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione;2,5-dihydroxy-3-(1-methylindol-3-yl)-6-phenylcyclohexa-2,5-diene-1,4-dione;2,5-dihydroxy-3-(7-phenylmethoxy-1H-indol-3-yl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 158590242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).