2-ethyl-6-hydroxy-1-[(2-hydroxyphenyl)methyl]indole-3-carboxylic acid;2-ethyl-7-hydroxy-1-[(2-hydroxyphenyl)methyl]indole-3-carboxylic acid

C36H34N2O8 — CID 158251767

IUPAC2-ethyl-6-hydroxy-1-[(2-hydroxyphenyl)methyl]indole-3-carboxylic acid;2-ethyl-7-hydroxy-1-[(2-hydroxyphenyl)methyl]indole-3-carboxylic acid
SMILESCCc1c(C(=O)O)c2ccc(O)cc2n1Cc1ccccc1O.CCc1c(C(=O)O)c2cccc(O)c2n1Cc1ccccc1O
InChIInChI=1S/2C18H17NO4/c1-2-13-16(18(22)23)12-7-5-9-15(21)17(12)19(13)10-11-6-3-4-8-14(11)20;1-2-14-17(18(22)23)13-8-7-12(20)9-15(13)19(14)10-11-5-3-4-6-16(11)21/h2*3-9,20-21H,2,10H2,1H3,(H,22,23)
InChIKeyGGUMKCNHUVSJDG-UHFFFAOYSA-N
MW622.67 g/mol
LogP6.72
Rot. Bonds8

About 2-ethyl-6-hydroxy-1-[(2-hydroxyphenyl)methyl]indole-3-carboxylic acid;2-ethyl-7-hydroxy-1-[(2-hydroxyphenyl)methyl]indole-3-carboxylic acid

2-ethyl-6-hydroxy-1-[(2-hydroxyphenyl)methyl]indole-3-carboxylic acid;2-ethyl-7-hydroxy-1-[(2-hydroxyphenyl)methyl]indole-3-carboxylic acid (PubChem CID 158251767) has the molecular formula C36H34N2O8 and a molecular weight of 622.67 g/mol. Its IUPAC name is 2-ethyl-6-hydroxy-1-[(2-hydroxyphenyl)methyl]indole-3-carboxylic acid;2-ethyl-7-hydroxy-1-[(2-hydroxyphenyl)methyl]indole-3-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-6-hydroxy-1-[(2-hydroxyphenyl)methyl]indole-3-carboxylic acid;2-ethyl-7-hydroxy-1-[(2-hydroxyphenyl)methyl]indole-3-carboxylic acid
PubChem CID158251767
Molecular FormulaC36H34N2O8
Molecular Weight622.67 g/mol
Exact Mass622.23
IUPAC Name2-ethyl-6-hydroxy-1-[(2-hydroxyphenyl)methyl]indole-3-carboxylic acid;2-ethyl-7-hydroxy-1-[(2-hydroxyphenyl)methyl]indole-3-carboxylic acid
SMILESCCc1c(C(=O)O)c2ccc(O)cc2n1Cc1ccccc1O.CCc1c(C(=O)O)c2cccc(O)c2n1Cc1ccccc1O
InChIInChI=1S/2C18H17NO4/c1-2-13-16(18(22)23)12-7-5-9-15(21)17(12)19(13)10-11-6-3-4-8-14(11)20;1-2-14-17(18(22)23)13-8-7-12(20)9-15(13)19(14)10-11-5-3-4-6-16(11)21/h2*3-9,20-21H,2,10H2,1H3,(H,22,23)
InChIKeyGGUMKCNHUVSJDG-UHFFFAOYSA-N
XLogP6.72
TPSA165.38 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500622.67
LogP ≤ 56.72
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-6-hydroxy-1-[(2-hydroxyphenyl)methyl]indole-3-carboxylic acid;2-ethyl-7-hydroxy-1-[(2-hydroxyphenyl)methyl]indole-3-carboxylic acid?
The IUPAC name of 2-ethyl-6-hydroxy-1-[(2-hydroxyphenyl)methyl]indole-3-carboxylic acid;2-ethyl-7-hydroxy-1-[(2-hydroxyphenyl)methyl]indole-3-carboxylic acid (CID 158251767) is 2-ethyl-6-hydroxy-1-[(2-hydroxyphenyl)methyl]indole-3-carboxylic acid;2-ethyl-7-hydroxy-1-[(2-hydroxyphenyl)methyl]indole-3-carboxylic acid.
What is the SMILES notation for 2-ethyl-6-hydroxy-1-[(2-hydroxyphenyl)methyl]indole-3-carboxylic acid;2-ethyl-7-hydroxy-1-[(2-hydroxyphenyl)methyl]indole-3-carboxylic acid?
The canonical SMILES for 2-ethyl-6-hydroxy-1-[(2-hydroxyphenyl)methyl]indole-3-carboxylic acid;2-ethyl-7-hydroxy-1-[(2-hydroxyphenyl)methyl]indole-3-carboxylic acid is CCc1c(C(=O)O)c2ccc(O)cc2n1Cc1ccccc1O.CCc1c(C(=O)O)c2cccc(O)c2n1Cc1ccccc1O.
What is the InChIKey of 2-ethyl-6-hydroxy-1-[(2-hydroxyphenyl)methyl]indole-3-carboxylic acid;2-ethyl-7-hydroxy-1-[(2-hydroxyphenyl)methyl]indole-3-carboxylic acid?
The InChIKey is GGUMKCNHUVSJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H17NO4/c1-2-13-16(18(22)23)12-7-5-9-15(21)17(12)19(13)10-11-6-3-4-8-14(11)20;1-2-14-17(18(22)23)13-8-7-12(20)9-15(13)19(14)10-11-5-3-4-6-16(11)21/h2*3-9,20-21H,2,10H2,1H3,(H,22,23).
What are the key properties of 2-ethyl-6-hydroxy-1-[(2-hydroxyphenyl)methyl]indole-3-carboxylic acid;2-ethyl-7-hydroxy-1-[(2-hydroxyphenyl)methyl]indole-3-carboxylic acid?
2-ethyl-6-hydroxy-1-[(2-hydroxyphenyl)methyl]indole-3-carboxylic acid;2-ethyl-7-hydroxy-1-[(2-hydroxyphenyl)methyl]indole-3-carboxylic acid has a molecular weight of 622.67 g/mol, XLogP of 6.72, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-6-hydroxy-1-[(2-hydroxyphenyl)methyl]indole-3-carboxylic acid;2-ethyl-7-hydroxy-1-[(2-hydroxyphenyl)methyl]indole-3-carboxylic acid is sourced from PubChem (CID 158251767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).