2-[1,4-bis(3,4-dihydroxyphenyl)-2,5-dihydroxy-7,8-dioxobenzo[e]indol-3-yl]acetic acid

C26H17NO10 — CID 46919794

IUPAC2-[1,4-bis(3,4-dihydroxyphenyl)-2,5-dihydroxy-7,8-dioxobenzo[e]indol-3-yl]acetic acid
SMILESO=C(O)Cn1c(O)c(-c2ccc(O)c(O)c2)c2c3c(c(O)c(-c4ccc(O)c(O)c4)c21)=CC(=O)C(=O)C=3
InChIInChI=1S/C26H17NO10/c28-14-3-1-10(5-16(14)30)21-23-12-7-18(32)19(33)8-13(12)25(36)22(11-2-4-15(29)17(31)6-11)24(23)27(26(21)37)9-20(34)35/h1-8,28-31,36-37H,9H2,(H,34,35)
InChIKeyDBIAXRDDQJEHGY-UHFFFAOYSA-N
MW503.42 g/mol
LogP1.01
Rot. Bonds4

About 2-[1,4-bis(3,4-dihydroxyphenyl)-2,5-dihydroxy-7,8-dioxobenzo[e]indol-3-yl]acetic acid

2-[1,4-bis(3,4-dihydroxyphenyl)-2,5-dihydroxy-7,8-dioxobenzo[e]indol-3-yl]acetic acid (PubChem CID 46919794) has the molecular formula C26H17NO10 and a molecular weight of 503.42 g/mol. Its IUPAC name is 2-[1,4-bis(3,4-dihydroxyphenyl)-2,5-dihydroxy-7,8-dioxobenzo[e]indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1,4-bis(3,4-dihydroxyphenyl)-2,5-dihydroxy-7,8-dioxobenzo[e]indol-3-yl]acetic acid
PubChem CID46919794
Molecular FormulaC26H17NO10
Molecular Weight503.42 g/mol
Exact Mass503.09
IUPAC Name2-[1,4-bis(3,4-dihydroxyphenyl)-2,5-dihydroxy-7,8-dioxobenzo[e]indol-3-yl]acetic acid
SMILESO=C(O)Cn1c(O)c(-c2ccc(O)c(O)c2)c2c3c(c(O)c(-c4ccc(O)c(O)c4)c21)=CC(=O)C(=O)C=3
InChIInChI=1S/C26H17NO10/c28-14-3-1-10(5-16(14)30)21-23-12-7-18(32)19(33)8-13(12)25(36)22(11-2-4-15(29)17(31)6-11)24(23)27(26(21)37)9-20(34)35/h1-8,28-31,36-37H,9H2,(H,34,35)
InChIKeyDBIAXRDDQJEHGY-UHFFFAOYSA-N
XLogP1.01
TPSA197.75 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.42
LogP ≤ 51.01
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

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 2-[1,4-bis(3,4-dihydroxyphenyl)-2,5-dihydroxy-7,8-dioxobenzo[e]indol-3-yl]acetic acid?
The IUPAC name of 2-[1,4-bis(3,4-dihydroxyphenyl)-2,5-dihydroxy-7,8-dioxobenzo[e]indol-3-yl]acetic acid (CID 46919794) is 2-[1,4-bis(3,4-dihydroxyphenyl)-2,5-dihydroxy-7,8-dioxobenzo[e]indol-3-yl]acetic acid.
What is the SMILES notation for 2-[1,4-bis(3,4-dihydroxyphenyl)-2,5-dihydroxy-7,8-dioxobenzo[e]indol-3-yl]acetic acid?
The canonical SMILES for 2-[1,4-bis(3,4-dihydroxyphenyl)-2,5-dihydroxy-7,8-dioxobenzo[e]indol-3-yl]acetic acid is O=C(O)Cn1c(O)c(-c2ccc(O)c(O)c2)c2c3c(c(O)c(-c4ccc(O)c(O)c4)c21)=CC(=O)C(=O)C=3.
What is the InChIKey of 2-[1,4-bis(3,4-dihydroxyphenyl)-2,5-dihydroxy-7,8-dioxobenzo[e]indol-3-yl]acetic acid?
The InChIKey is DBIAXRDDQJEHGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17NO10/c28-14-3-1-10(5-16(14)30)21-23-12-7-18(32)19(33)8-13(12)25(36)22(11-2-4-15(29)17(31)6-11)24(23)27(26(21)37)9-20(34)35/h1-8,28-31,36-37H,9H2,(H,34,35).
What are the key properties of 2-[1,4-bis(3,4-dihydroxyphenyl)-2,5-dihydroxy-7,8-dioxobenzo[e]indol-3-yl]acetic acid?
2-[1,4-bis(3,4-dihydroxyphenyl)-2,5-dihydroxy-7,8-dioxobenzo[e]indol-3-yl]acetic acid has a molecular weight of 503.42 g/mol, XLogP of 1.01, 4 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,4-bis(3,4-dihydroxyphenyl)-2,5-dihydroxy-7,8-dioxobenzo[e]indol-3-yl]acetic acid is sourced from PubChem (CID 46919794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).