3-[(2-carboxy-1H-indol-3-yl)-(4-prop-2-enoxyphenyl)methyl]-1H-indole-2-carboxylic acid

C28H22N2O5 — CID 22333190

IUPAC3-[(2-carboxy-1H-indol-3-yl)-(4-prop-2-enoxyphenyl)methyl]-1H-indole-2-carboxylic acid
SMILESC=CCOc1ccc(C(c2c(C(=O)O)[nH]c3ccccc23)c2c(C(=O)O)[nH]c3ccccc23)cc1
InChIInChI=1S/C28H22N2O5/c1-2-15-35-17-13-11-16(12-14-17)22(23-18-7-3-5-9-20(18)29-25(23)27(31)32)24-19-8-4-6-10-21(19)30-26(24)28(33)34/h2-14,22,29-30H,1,15H2,(H,31,32)(H,33,34)
InChIKeyZOVZWGOWOVVTJH-UHFFFAOYSA-N
MW466.49 g/mol
LogP5.79
Rot. Bonds8

About 3-[(2-carboxy-1H-indol-3-yl)-(4-prop-2-enoxyphenyl)methyl]-1H-indole-2-carboxylic acid

3-[(2-carboxy-1H-indol-3-yl)-(4-prop-2-enoxyphenyl)methyl]-1H-indole-2-carboxylic acid (PubChem CID 22333190) has the molecular formula C28H22N2O5 and a molecular weight of 466.49 g/mol. Its IUPAC name is 3-[(2-carboxy-1H-indol-3-yl)-(4-prop-2-enoxyphenyl)methyl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2-carboxy-1H-indol-3-yl)-(4-prop-2-enoxyphenyl)methyl]-1H-indole-2-carboxylic acid
PubChem CID22333190
Molecular FormulaC28H22N2O5
Molecular Weight466.49 g/mol
Exact Mass466.15
IUPAC Name3-[(2-carboxy-1H-indol-3-yl)-(4-prop-2-enoxyphenyl)methyl]-1H-indole-2-carboxylic acid
SMILESC=CCOc1ccc(C(c2c(C(=O)O)[nH]c3ccccc23)c2c(C(=O)O)[nH]c3ccccc23)cc1
InChIInChI=1S/C28H22N2O5/c1-2-15-35-17-13-11-16(12-14-17)22(23-18-7-3-5-9-20(18)29-25(23)27(31)32)24-19-8-4-6-10-21(19)30-26(24)28(33)34/h2-14,22,29-30H,1,15H2,(H,31,32)(H,33,34)
InChIKeyZOVZWGOWOVVTJH-UHFFFAOYSA-N
XLogP5.79
TPSA115.41 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.49
LogP ≤ 55.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-carboxy-1H-indol-3-yl)-(4-prop-2-enoxyphenyl)methyl]-1H-indole-2-carboxylic acid?
The IUPAC name of 3-[(2-carboxy-1H-indol-3-yl)-(4-prop-2-enoxyphenyl)methyl]-1H-indole-2-carboxylic acid (CID 22333190) is 3-[(2-carboxy-1H-indol-3-yl)-(4-prop-2-enoxyphenyl)methyl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-[(2-carboxy-1H-indol-3-yl)-(4-prop-2-enoxyphenyl)methyl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-[(2-carboxy-1H-indol-3-yl)-(4-prop-2-enoxyphenyl)methyl]-1H-indole-2-carboxylic acid is C=CCOc1ccc(C(c2c(C(=O)O)[nH]c3ccccc23)c2c(C(=O)O)[nH]c3ccccc23)cc1.
What is the InChIKey of 3-[(2-carboxy-1H-indol-3-yl)-(4-prop-2-enoxyphenyl)methyl]-1H-indole-2-carboxylic acid?
The InChIKey is ZOVZWGOWOVVTJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N2O5/c1-2-15-35-17-13-11-16(12-14-17)22(23-18-7-3-5-9-20(18)29-25(23)27(31)32)24-19-8-4-6-10-21(19)30-26(24)28(33)34/h2-14,22,29-30H,1,15H2,(H,31,32)(H,33,34).
What are the key properties of 3-[(2-carboxy-1H-indol-3-yl)-(4-prop-2-enoxyphenyl)methyl]-1H-indole-2-carboxylic acid?
3-[(2-carboxy-1H-indol-3-yl)-(4-prop-2-enoxyphenyl)methyl]-1H-indole-2-carboxylic acid has a molecular weight of 466.49 g/mol, XLogP of 5.79, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-carboxy-1H-indol-3-yl)-(4-prop-2-enoxyphenyl)methyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 22333190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).