3-(2-carboxyethyl)-6-phenoxy-1H-indole-2-carboxylic acid

C18H15NO5 — CID 15747657

IUPAC3-(2-carboxyethyl)-6-phenoxy-1H-indole-2-carboxylic acid
SMILESO=C(O)CCc1c(C(=O)O)[nH]c2cc(Oc3ccccc3)ccc12
InChIInChI=1S/C18H15NO5/c20-16(21)9-8-14-13-7-6-12(24-11-4-2-1-3-5-11)10-15(13)19-17(14)18(22)23/h1-7,10,19H,8-9H2,(H,20,21)(H,22,23)
InChIKeyPKFAYNLUAGDMNZ-UHFFFAOYSA-N
MW325.32 g/mol
LogP3.68
Rot. Bonds6

About 3-(2-carboxyethyl)-6-phenoxy-1H-indole-2-carboxylic acid

3-(2-carboxyethyl)-6-phenoxy-1H-indole-2-carboxylic acid (PubChem CID 15747657) has the molecular formula C18H15NO5 and a molecular weight of 325.32 g/mol. Its IUPAC name is 3-(2-carboxyethyl)-6-phenoxy-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-(2-carboxyethyl)-6-phenoxy-1H-indole-2-carboxylic acid
PubChem CID15747657
Molecular FormulaC18H15NO5
Molecular Weight325.32 g/mol
Exact Mass325.10
IUPAC Name3-(2-carboxyethyl)-6-phenoxy-1H-indole-2-carboxylic acid
SMILESO=C(O)CCc1c(C(=O)O)[nH]c2cc(Oc3ccccc3)ccc12
InChIInChI=1S/C18H15NO5/c20-16(21)9-8-14-13-7-6-12(24-11-4-2-1-3-5-11)10-15(13)19-17(14)18(22)23/h1-7,10,19H,8-9H2,(H,20,21)(H,22,23)
InChIKeyPKFAYNLUAGDMNZ-UHFFFAOYSA-N
XLogP3.68
TPSA99.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 53.68
H-Bond Donors ≤ 53
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-carboxyethyl)-6-phenoxy-1H-indole-2-carboxylic acid?
The IUPAC name of 3-(2-carboxyethyl)-6-phenoxy-1H-indole-2-carboxylic acid (CID 15747657) is 3-(2-carboxyethyl)-6-phenoxy-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-(2-carboxyethyl)-6-phenoxy-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-(2-carboxyethyl)-6-phenoxy-1H-indole-2-carboxylic acid is O=C(O)CCc1c(C(=O)O)[nH]c2cc(Oc3ccccc3)ccc12.
What is the InChIKey of 3-(2-carboxyethyl)-6-phenoxy-1H-indole-2-carboxylic acid?
The InChIKey is PKFAYNLUAGDMNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO5/c20-16(21)9-8-14-13-7-6-12(24-11-4-2-1-3-5-11)10-15(13)19-17(14)18(22)23/h1-7,10,19H,8-9H2,(H,20,21)(H,22,23).
What are the key properties of 3-(2-carboxyethyl)-6-phenoxy-1H-indole-2-carboxylic acid?
3-(2-carboxyethyl)-6-phenoxy-1H-indole-2-carboxylic acid has a molecular weight of 325.32 g/mol, XLogP of 3.68, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-carboxyethyl)-6-phenoxy-1H-indole-2-carboxylic acid is sourced from PubChem (CID 15747657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).