(1-butyl-6-hydroxyindol-5-yl) 5,6-dihydroxy-1H-indole-2-carboxylate

C21H20N2O5 — CID 70035157

IUPAC(1-butyl-6-hydroxyindol-5-yl) 5,6-dihydroxy-1H-indole-2-carboxylate
SMILESCCCCn1ccc2cc(OC(=O)c3cc4cc(O)c(O)cc4[nH]3)c(O)cc21
InChIInChI=1S/C21H20N2O5/c1-2-3-5-23-6-4-12-9-20(19(26)11-16(12)23)28-21(27)15-7-13-8-17(24)18(25)10-14(13)22-15/h4,6-11,22,24-26H,2-3,5H2,1H3
InChIKeyZYTUEJHFJYKCHH-UHFFFAOYSA-N
MW380.40 g/mol
LogP4.26
Rot. Bonds5

About (1-butyl-6-hydroxyindol-5-yl) 5,6-dihydroxy-1H-indole-2-carboxylate

(1-butyl-6-hydroxyindol-5-yl) 5,6-dihydroxy-1H-indole-2-carboxylate (PubChem CID 70035157) has the molecular formula C21H20N2O5 and a molecular weight of 380.40 g/mol. Its IUPAC name is (1-butyl-6-hydroxyindol-5-yl) 5,6-dihydroxy-1H-indole-2-carboxylate.

Molecular Properties

Compound Name(1-butyl-6-hydroxyindol-5-yl) 5,6-dihydroxy-1H-indole-2-carboxylate
PubChem CID70035157
Molecular FormulaC21H20N2O5
Molecular Weight380.40 g/mol
Exact Mass380.14
IUPAC Name(1-butyl-6-hydroxyindol-5-yl) 5,6-dihydroxy-1H-indole-2-carboxylate
SMILESCCCCn1ccc2cc(OC(=O)c3cc4cc(O)c(O)cc4[nH]3)c(O)cc21
InChIInChI=1S/C21H20N2O5/c1-2-3-5-23-6-4-12-9-20(19(26)11-16(12)23)28-21(27)15-7-13-8-17(24)18(25)10-14(13)22-15/h4,6-11,22,24-26H,2-3,5H2,1H3
InChIKeyZYTUEJHFJYKCHH-UHFFFAOYSA-N
XLogP4.26
TPSA107.71 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 54.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-butyl-6-hydroxyindol-5-yl) 5,6-dihydroxy-1H-indole-2-carboxylate?
The IUPAC name of (1-butyl-6-hydroxyindol-5-yl) 5,6-dihydroxy-1H-indole-2-carboxylate (CID 70035157) is (1-butyl-6-hydroxyindol-5-yl) 5,6-dihydroxy-1H-indole-2-carboxylate.
What is the SMILES notation for (1-butyl-6-hydroxyindol-5-yl) 5,6-dihydroxy-1H-indole-2-carboxylate?
The canonical SMILES for (1-butyl-6-hydroxyindol-5-yl) 5,6-dihydroxy-1H-indole-2-carboxylate is CCCCn1ccc2cc(OC(=O)c3cc4cc(O)c(O)cc4[nH]3)c(O)cc21.
What is the InChIKey of (1-butyl-6-hydroxyindol-5-yl) 5,6-dihydroxy-1H-indole-2-carboxylate?
The InChIKey is ZYTUEJHFJYKCHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5/c1-2-3-5-23-6-4-12-9-20(19(26)11-16(12)23)28-21(27)15-7-13-8-17(24)18(25)10-14(13)22-15/h4,6-11,22,24-26H,2-3,5H2,1H3.
What are the key properties of (1-butyl-6-hydroxyindol-5-yl) 5,6-dihydroxy-1H-indole-2-carboxylate?
(1-butyl-6-hydroxyindol-5-yl) 5,6-dihydroxy-1H-indole-2-carboxylate has a molecular weight of 380.40 g/mol, XLogP of 4.26, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-butyl-6-hydroxyindol-5-yl) 5,6-dihydroxy-1H-indole-2-carboxylate is sourced from PubChem (CID 70035157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).