4-(7-carboxy-5,6-dihydroxy-1H-indol-3-yl)-5,6-dihydroxy-1H-indole-7-carboxylic acid

C18H12N2O8 — CID 101175940

IUPAC4-(7-carboxy-5,6-dihydroxy-1H-indol-3-yl)-5,6-dihydroxy-1H-indole-7-carboxylic acid
SMILESO=C(O)c1c(O)c(O)cc2c(-c3c(O)c(O)c(C(=O)O)c4[nH]ccc34)c[nH]c12
InChIInChI=1S/C18H12N2O8/c21-8-3-6-7(4-20-13(6)10(14(8)22)17(25)26)9-5-1-2-19-12(5)11(18(27)28)16(24)15(9)23/h1-4,19-24H,(H,25,26)(H,27,28)
InChIKeyMNTWRKWMKHKBPA-UHFFFAOYSA-N
MW384.30 g/mol
LogP2.54
Rot. Bonds3

About 4-(7-carboxy-5,6-dihydroxy-1H-indol-3-yl)-5,6-dihydroxy-1H-indole-7-carboxylic acid

4-(7-carboxy-5,6-dihydroxy-1H-indol-3-yl)-5,6-dihydroxy-1H-indole-7-carboxylic acid (PubChem CID 101175940) has the molecular formula C18H12N2O8 and a molecular weight of 384.30 g/mol. Its IUPAC name is 4-(7-carboxy-5,6-dihydroxy-1H-indol-3-yl)-5,6-dihydroxy-1H-indole-7-carboxylic acid.

Molecular Properties

Compound Name4-(7-carboxy-5,6-dihydroxy-1H-indol-3-yl)-5,6-dihydroxy-1H-indole-7-carboxylic acid
PubChem CID101175940
Molecular FormulaC18H12N2O8
Molecular Weight384.30 g/mol
Exact Mass384.06
IUPAC Name4-(7-carboxy-5,6-dihydroxy-1H-indol-3-yl)-5,6-dihydroxy-1H-indole-7-carboxylic acid
SMILESO=C(O)c1c(O)c(O)cc2c(-c3c(O)c(O)c(C(=O)O)c4[nH]ccc34)c[nH]c12
InChIInChI=1S/C18H12N2O8/c21-8-3-6-7(4-20-13(6)10(14(8)22)17(25)26)9-5-1-2-19-12(5)11(18(27)28)16(24)15(9)23/h1-4,19-24H,(H,25,26)(H,27,28)
InChIKeyMNTWRKWMKHKBPA-UHFFFAOYSA-N
XLogP2.54
TPSA187.10 Ų
H-Bond Donors8
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.30
LogP ≤ 52.54
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Pityriazole
CID 10291090
Labetalol theoretical metabolite (IX)
CID 169502208
Tryptamine-salicylic acid
CID 170655507
2-(5,6-dihydroxy-1H-indol-4-yl)-1H-indole-5,6-diol
CID 46173233
5,6-Dihydroxyindole-4,7-dicarboxylic acid
CID 129652017
methyl 5-hydroxy-1H-benzo[g]indole-4-carboxylate
CID 139038466
4H-Indol-4-one, 3-(2-aminoethyl)-7-(3-(2-aminoethyl)-1,4-dihydro-5-hydroxy-4-oxo-7H-indol-7-ylidene)-1,7-dihydro-5-hydroxy-
CID 5748418
5,6-dihydroxy-1-[(2S)-4-phenylbutan-2-yl]indole-7-carboxamide
CID 137553865
6,7-dihydroxy-2-(1H-indol-5-ylmethyl)isoindolin-1-one
CID 71589907
6-hydroxy-4-[2-(1H-pyrrol-3-yl)hexyl]-1H-indole-7-carboxylic acid
CID 10215185
4-(2-cyclohex-2-en-1-yl-4-oxobutyl)-6-hydroxy-1H-indole-7-carboxylic acid
CID 10236742
4-(2-cyclopenta-1,4-dien-1-ylhexyl)-6-hydroxy-1H-indole-7-carboxylic acid
CID 23539749

Frequently Asked Questions

What is the IUPAC name of 4-(7-carboxy-5,6-dihydroxy-1H-indol-3-yl)-5,6-dihydroxy-1H-indole-7-carboxylic acid?
The IUPAC name of 4-(7-carboxy-5,6-dihydroxy-1H-indol-3-yl)-5,6-dihydroxy-1H-indole-7-carboxylic acid (CID 101175940) is 4-(7-carboxy-5,6-dihydroxy-1H-indol-3-yl)-5,6-dihydroxy-1H-indole-7-carboxylic acid.
What is the SMILES notation for 4-(7-carboxy-5,6-dihydroxy-1H-indol-3-yl)-5,6-dihydroxy-1H-indole-7-carboxylic acid?
The canonical SMILES for 4-(7-carboxy-5,6-dihydroxy-1H-indol-3-yl)-5,6-dihydroxy-1H-indole-7-carboxylic acid is O=C(O)c1c(O)c(O)cc2c(-c3c(O)c(O)c(C(=O)O)c4[nH]ccc34)c[nH]c12.
What is the InChIKey of 4-(7-carboxy-5,6-dihydroxy-1H-indol-3-yl)-5,6-dihydroxy-1H-indole-7-carboxylic acid?
The InChIKey is MNTWRKWMKHKBPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N2O8/c21-8-3-6-7(4-20-13(6)10(14(8)22)17(25)26)9-5-1-2-19-12(5)11(18(27)28)16(24)15(9)23/h1-4,19-24H,(H,25,26)(H,27,28).
What are the key properties of 4-(7-carboxy-5,6-dihydroxy-1H-indol-3-yl)-5,6-dihydroxy-1H-indole-7-carboxylic acid?
4-(7-carboxy-5,6-dihydroxy-1H-indol-3-yl)-5,6-dihydroxy-1H-indole-7-carboxylic acid has a molecular weight of 384.30 g/mol, XLogP of 2.54, 3 rotatable bonds, 8 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-carboxy-5,6-dihydroxy-1H-indol-3-yl)-5,6-dihydroxy-1H-indole-7-carboxylic acid is sourced from PubChem (CID 101175940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).