4-hydroxy-1-[(2-hydroxyphenyl)methyl]-2-propan-2-ylindole-3-carboxylic acid;5-hydroxy-1-[(2-hydroxyphenyl)methyl]-2-propan-2-ylindole-3-carboxylic acid

C38H38N2O8 — CID 158848581

IUPAC4-hydroxy-1-[(2-hydroxyphenyl)methyl]-2-propan-2-ylindole-3-carboxylic acid;5-hydroxy-1-[(2-hydroxyphenyl)methyl]-2-propan-2-ylindole-3-carboxylic acid
SMILESCC(C)c1c(C(=O)O)c2c(O)cccc2n1Cc1ccccc1O.CC(C)c1c(C(=O)O)c2cc(O)ccc2n1Cc1ccccc1O
InChIInChI=1S/2C19H19NO4/c1-11(2)18-17(19(23)24)16-13(7-5-9-15(16)22)20(18)10-12-6-3-4-8-14(12)21;1-11(2)18-17(19(23)24)14-9-13(21)7-8-15(14)20(18)10-12-5-3-4-6-16(12)22/h2*3-9,11,21-22H,10H2,1-2H3,(H,23,24)
InChIKeyIZDOVQCOJLPKQP-UHFFFAOYSA-N
MW650.73 g/mol
LogP7.84
Rot. Bonds8

About 4-hydroxy-1-[(2-hydroxyphenyl)methyl]-2-propan-2-ylindole-3-carboxylic acid;5-hydroxy-1-[(2-hydroxyphenyl)methyl]-2-propan-2-ylindole-3-carboxylic acid

4-hydroxy-1-[(2-hydroxyphenyl)methyl]-2-propan-2-ylindole-3-carboxylic acid;5-hydroxy-1-[(2-hydroxyphenyl)methyl]-2-propan-2-ylindole-3-carboxylic acid (PubChem CID 158848581) has the molecular formula C38H38N2O8 and a molecular weight of 650.73 g/mol. Its IUPAC name is 4-hydroxy-1-[(2-hydroxyphenyl)methyl]-2-propan-2-ylindole-3-carboxylic acid;5-hydroxy-1-[(2-hydroxyphenyl)methyl]-2-propan-2-ylindole-3-carboxylic acid.

Molecular Properties

Compound Name4-hydroxy-1-[(2-hydroxyphenyl)methyl]-2-propan-2-ylindole-3-carboxylic acid;5-hydroxy-1-[(2-hydroxyphenyl)methyl]-2-propan-2-ylindole-3-carboxylic acid
PubChem CID158848581
Molecular FormulaC38H38N2O8
Molecular Weight650.73 g/mol
Exact Mass650.26
IUPAC Name4-hydroxy-1-[(2-hydroxyphenyl)methyl]-2-propan-2-ylindole-3-carboxylic acid;5-hydroxy-1-[(2-hydroxyphenyl)methyl]-2-propan-2-ylindole-3-carboxylic acid
SMILESCC(C)c1c(C(=O)O)c2c(O)cccc2n1Cc1ccccc1O.CC(C)c1c(C(=O)O)c2cc(O)ccc2n1Cc1ccccc1O
InChIInChI=1S/2C19H19NO4/c1-11(2)18-17(19(23)24)16-13(7-5-9-15(16)22)20(18)10-12-6-3-4-8-14(12)21;1-11(2)18-17(19(23)24)14-9-13(21)7-8-15(14)20(18)10-12-5-3-4-6-16(12)22/h2*3-9,11,21-22H,10H2,1-2H3,(H,23,24)
InChIKeyIZDOVQCOJLPKQP-UHFFFAOYSA-N
XLogP7.84
TPSA165.38 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500650.73
LogP ≤ 57.84
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 4-hydroxy-1-[(2-hydroxyphenyl)methyl]-2-propan-2-ylindole-3-carboxylic acid;5-hydroxy-1-[(2-hydroxyphenyl)methyl]-2-propan-2-ylindole-3-carboxylic acid?
The IUPAC name of 4-hydroxy-1-[(2-hydroxyphenyl)methyl]-2-propan-2-ylindole-3-carboxylic acid;5-hydroxy-1-[(2-hydroxyphenyl)methyl]-2-propan-2-ylindole-3-carboxylic acid (CID 158848581) is 4-hydroxy-1-[(2-hydroxyphenyl)methyl]-2-propan-2-ylindole-3-carboxylic acid;5-hydroxy-1-[(2-hydroxyphenyl)methyl]-2-propan-2-ylindole-3-carboxylic acid.
What is the SMILES notation for 4-hydroxy-1-[(2-hydroxyphenyl)methyl]-2-propan-2-ylindole-3-carboxylic acid;5-hydroxy-1-[(2-hydroxyphenyl)methyl]-2-propan-2-ylindole-3-carboxylic acid?
The canonical SMILES for 4-hydroxy-1-[(2-hydroxyphenyl)methyl]-2-propan-2-ylindole-3-carboxylic acid;5-hydroxy-1-[(2-hydroxyphenyl)methyl]-2-propan-2-ylindole-3-carboxylic acid is CC(C)c1c(C(=O)O)c2c(O)cccc2n1Cc1ccccc1O.CC(C)c1c(C(=O)O)c2cc(O)ccc2n1Cc1ccccc1O.
What is the InChIKey of 4-hydroxy-1-[(2-hydroxyphenyl)methyl]-2-propan-2-ylindole-3-carboxylic acid;5-hydroxy-1-[(2-hydroxyphenyl)methyl]-2-propan-2-ylindole-3-carboxylic acid?
The InChIKey is IZDOVQCOJLPKQP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H19NO4/c1-11(2)18-17(19(23)24)16-13(7-5-9-15(16)22)20(18)10-12-6-3-4-8-14(12)21;1-11(2)18-17(19(23)24)14-9-13(21)7-8-15(14)20(18)10-12-5-3-4-6-16(12)22/h2*3-9,11,21-22H,10H2,1-2H3,(H,23,24).
What are the key properties of 4-hydroxy-1-[(2-hydroxyphenyl)methyl]-2-propan-2-ylindole-3-carboxylic acid;5-hydroxy-1-[(2-hydroxyphenyl)methyl]-2-propan-2-ylindole-3-carboxylic acid?
4-hydroxy-1-[(2-hydroxyphenyl)methyl]-2-propan-2-ylindole-3-carboxylic acid;5-hydroxy-1-[(2-hydroxyphenyl)methyl]-2-propan-2-ylindole-3-carboxylic acid has a molecular weight of 650.73 g/mol, XLogP of 7.84, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1-[(2-hydroxyphenyl)methyl]-2-propan-2-ylindole-3-carboxylic acid;5-hydroxy-1-[(2-hydroxyphenyl)methyl]-2-propan-2-ylindole-3-carboxylic acid is sourced from PubChem (CID 158848581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).