1-(3,4-dihydroxyphenyl)-3-[2-(3,4-dihydroxyphenyl)ethyl]-2,5-dihydroxybenzo[e]indole-7,8-dione

C26H19NO8 — CID 136679493

IUPAC1-(3,4-dihydroxyphenyl)-3-[2-(3,4-dihydroxyphenyl)ethyl]-2,5-dihydroxybenzo[e]indole-7,8-dione
SMILESO=C1C=c2c(O)cc3c(c(-c4ccc(O)c(O)c4)c(O)n3CCc3ccc(O)c(O)c3)c2=CC1=O
InChIInChI=1S/C26H19NO8/c28-17-3-1-12(7-20(17)31)5-6-27-16-11-19(30)14-9-22(33)23(34)10-15(14)25(16)24(26(27)35)13-2-4-18(29)21(32)8-13/h1-4,7-11,28-32,35H,5-6H2
InChIKeyPSXHUEUPSHZNRS-UHFFFAOYSA-N
MW473.44 g/mol
LogP1.50
Rot. Bonds4

About 1-(3,4-dihydroxyphenyl)-3-[2-(3,4-dihydroxyphenyl)ethyl]-2,5-dihydroxybenzo[e]indole-7,8-dione

1-(3,4-dihydroxyphenyl)-3-[2-(3,4-dihydroxyphenyl)ethyl]-2,5-dihydroxybenzo[e]indole-7,8-dione (PubChem CID 136679493) has the molecular formula C26H19NO8 and a molecular weight of 473.44 g/mol. Its IUPAC name is 1-(3,4-dihydroxyphenyl)-3-[2-(3,4-dihydroxyphenyl)ethyl]-2,5-dihydroxybenzo[e]indole-7,8-dione.

Molecular Properties

Compound Name1-(3,4-dihydroxyphenyl)-3-[2-(3,4-dihydroxyphenyl)ethyl]-2,5-dihydroxybenzo[e]indole-7,8-dione
PubChem CID136679493
Molecular FormulaC26H19NO8
Molecular Weight473.44 g/mol
Exact Mass473.11
IUPAC Name1-(3,4-dihydroxyphenyl)-3-[2-(3,4-dihydroxyphenyl)ethyl]-2,5-dihydroxybenzo[e]indole-7,8-dione
SMILESO=C1C=c2c(O)cc3c(c(-c4ccc(O)c(O)c4)c(O)n3CCc3ccc(O)c(O)c3)c2=CC1=O
InChIInChI=1S/C26H19NO8/c28-17-3-1-12(7-20(17)31)5-6-27-16-11-19(30)14-9-22(33)23(34)10-15(14)25(16)24(26(27)35)13-2-4-18(29)21(32)8-13/h1-4,7-11,28-32,35H,5-6H2
InChIKeyPSXHUEUPSHZNRS-UHFFFAOYSA-N
XLogP1.50
TPSA160.45 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.44
LogP ≤ 51.50
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydroxyphenyl)-3-[2-(3,4-dihydroxyphenyl)ethyl]-2,5-dihydroxybenzo[e]indole-7,8-dione?
The IUPAC name of 1-(3,4-dihydroxyphenyl)-3-[2-(3,4-dihydroxyphenyl)ethyl]-2,5-dihydroxybenzo[e]indole-7,8-dione (CID 136679493) is 1-(3,4-dihydroxyphenyl)-3-[2-(3,4-dihydroxyphenyl)ethyl]-2,5-dihydroxybenzo[e]indole-7,8-dione.
What is the SMILES notation for 1-(3,4-dihydroxyphenyl)-3-[2-(3,4-dihydroxyphenyl)ethyl]-2,5-dihydroxybenzo[e]indole-7,8-dione?
The canonical SMILES for 1-(3,4-dihydroxyphenyl)-3-[2-(3,4-dihydroxyphenyl)ethyl]-2,5-dihydroxybenzo[e]indole-7,8-dione is O=C1C=c2c(O)cc3c(c(-c4ccc(O)c(O)c4)c(O)n3CCc3ccc(O)c(O)c3)c2=CC1=O.
What is the InChIKey of 1-(3,4-dihydroxyphenyl)-3-[2-(3,4-dihydroxyphenyl)ethyl]-2,5-dihydroxybenzo[e]indole-7,8-dione?
The InChIKey is PSXHUEUPSHZNRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19NO8/c28-17-3-1-12(7-20(17)31)5-6-27-16-11-19(30)14-9-22(33)23(34)10-15(14)25(16)24(26(27)35)13-2-4-18(29)21(32)8-13/h1-4,7-11,28-32,35H,5-6H2.
What are the key properties of 1-(3,4-dihydroxyphenyl)-3-[2-(3,4-dihydroxyphenyl)ethyl]-2,5-dihydroxybenzo[e]indole-7,8-dione?
1-(3,4-dihydroxyphenyl)-3-[2-(3,4-dihydroxyphenyl)ethyl]-2,5-dihydroxybenzo[e]indole-7,8-dione has a molecular weight of 473.44 g/mol, XLogP of 1.50, 4 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydroxyphenyl)-3-[2-(3,4-dihydroxyphenyl)ethyl]-2,5-dihydroxybenzo[e]indole-7,8-dione is sourced from PubChem (CID 136679493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).