3-[(2-carboxy-1H-indol-3-yl)-(3-hydroxyphenyl)methyl]-1H-indole-2-carboxylic acid

C25H18N2O5 — CID 22333191

IUPAC3-[(2-carboxy-1H-indol-3-yl)-(3-hydroxyphenyl)methyl]-1H-indole-2-carboxylic acid
SMILESO=C(O)c1[nH]c2ccccc2c1C(c1cccc(O)c1)c1c(C(=O)O)[nH]c2ccccc12
InChIInChI=1S/C25H18N2O5/c28-14-7-5-6-13(12-14)19(20-15-8-1-3-10-17(15)26-22(20)24(29)30)21-16-9-2-4-11-18(16)27-23(21)25(31)32/h1-12,19,26-28H,(H,29,30)(H,31,32)
InChIKeyJLZGMQJBFXILEV-UHFFFAOYSA-N
MW426.43 g/mol
LogP4.93
Rot. Bonds5

About 3-[(2-carboxy-1H-indol-3-yl)-(3-hydroxyphenyl)methyl]-1H-indole-2-carboxylic acid

3-[(2-carboxy-1H-indol-3-yl)-(3-hydroxyphenyl)methyl]-1H-indole-2-carboxylic acid (PubChem CID 22333191) has the molecular formula C25H18N2O5 and a molecular weight of 426.43 g/mol. Its IUPAC name is 3-[(2-carboxy-1H-indol-3-yl)-(3-hydroxyphenyl)methyl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2-carboxy-1H-indol-3-yl)-(3-hydroxyphenyl)methyl]-1H-indole-2-carboxylic acid
PubChem CID22333191
Molecular FormulaC25H18N2O5
Molecular Weight426.43 g/mol
Exact Mass426.12
IUPAC Name3-[(2-carboxy-1H-indol-3-yl)-(3-hydroxyphenyl)methyl]-1H-indole-2-carboxylic acid
SMILESO=C(O)c1[nH]c2ccccc2c1C(c1cccc(O)c1)c1c(C(=O)O)[nH]c2ccccc12
InChIInChI=1S/C25H18N2O5/c28-14-7-5-6-13(12-14)19(20-15-8-1-3-10-17(15)26-22(20)24(29)30)21-16-9-2-4-11-18(16)27-23(21)25(31)32/h1-12,19,26-28H,(H,29,30)(H,31,32)
InChIKeyJLZGMQJBFXILEV-UHFFFAOYSA-N
XLogP4.93
TPSA126.41 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.43
LogP ≤ 54.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-carboxy-1H-indol-3-yl)-(3-hydroxyphenyl)methyl]-1H-indole-2-carboxylic acid?
The IUPAC name of 3-[(2-carboxy-1H-indol-3-yl)-(3-hydroxyphenyl)methyl]-1H-indole-2-carboxylic acid (CID 22333191) is 3-[(2-carboxy-1H-indol-3-yl)-(3-hydroxyphenyl)methyl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-[(2-carboxy-1H-indol-3-yl)-(3-hydroxyphenyl)methyl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-[(2-carboxy-1H-indol-3-yl)-(3-hydroxyphenyl)methyl]-1H-indole-2-carboxylic acid is O=C(O)c1[nH]c2ccccc2c1C(c1cccc(O)c1)c1c(C(=O)O)[nH]c2ccccc12.
What is the InChIKey of 3-[(2-carboxy-1H-indol-3-yl)-(3-hydroxyphenyl)methyl]-1H-indole-2-carboxylic acid?
The InChIKey is JLZGMQJBFXILEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N2O5/c28-14-7-5-6-13(12-14)19(20-15-8-1-3-10-17(15)26-22(20)24(29)30)21-16-9-2-4-11-18(16)27-23(21)25(31)32/h1-12,19,26-28H,(H,29,30)(H,31,32).
What are the key properties of 3-[(2-carboxy-1H-indol-3-yl)-(3-hydroxyphenyl)methyl]-1H-indole-2-carboxylic acid?
3-[(2-carboxy-1H-indol-3-yl)-(3-hydroxyphenyl)methyl]-1H-indole-2-carboxylic acid has a molecular weight of 426.43 g/mol, XLogP of 4.93, 5 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-carboxy-1H-indol-3-yl)-(3-hydroxyphenyl)methyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 22333191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).