1-[2-(4-carboxyphenoxy)ethyl]-3-dodecanoylindole-2-carboxylic acid

C30H37NO6 — CID 10323970

IUPAC1-[2-(4-carboxyphenoxy)ethyl]-3-dodecanoylindole-2-carboxylic acid
SMILESCCCCCCCCCCCC(=O)c1c(C(=O)O)n(CCOc2ccc(C(=O)O)cc2)c2ccccc12
InChIInChI=1S/C30H37NO6/c1-2-3-4-5-6-7-8-9-10-15-26(32)27-24-13-11-12-14-25(24)31(28(27)30(35)36)20-21-37-23-18-16-22(17-19-23)29(33)34/h11-14,16-19H,2-10,15,20-21H2,1H3,(H,33,34)(H,35,36)
InChIKeySOQWTLXKUZVNRS-UHFFFAOYSA-N
MW507.63 g/mol
LogP7.22
Rot. Bonds17

About 1-[2-(4-carboxyphenoxy)ethyl]-3-dodecanoylindole-2-carboxylic acid

1-[2-(4-carboxyphenoxy)ethyl]-3-dodecanoylindole-2-carboxylic acid (PubChem CID 10323970) has the molecular formula C30H37NO6 and a molecular weight of 507.63 g/mol. Its IUPAC name is 1-[2-(4-carboxyphenoxy)ethyl]-3-dodecanoylindole-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-carboxyphenoxy)ethyl]-3-dodecanoylindole-2-carboxylic acid
PubChem CID10323970
Molecular FormulaC30H37NO6
Molecular Weight507.63 g/mol
Exact Mass507.26
IUPAC Name1-[2-(4-carboxyphenoxy)ethyl]-3-dodecanoylindole-2-carboxylic acid
SMILESCCCCCCCCCCCC(=O)c1c(C(=O)O)n(CCOc2ccc(C(=O)O)cc2)c2ccccc12
InChIInChI=1S/C30H37NO6/c1-2-3-4-5-6-7-8-9-10-15-26(32)27-24-13-11-12-14-25(24)31(28(27)30(35)36)20-21-37-23-18-16-22(17-19-23)29(33)34/h11-14,16-19H,2-10,15,20-21H2,1H3,(H,33,34)(H,35,36)
InChIKeySOQWTLXKUZVNRS-UHFFFAOYSA-N
XLogP7.22
TPSA105.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.63
LogP ≤ 57.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-carboxyphenoxy)ethyl]-3-dodecanoylindole-2-carboxylic acid?
The IUPAC name of 1-[2-(4-carboxyphenoxy)ethyl]-3-dodecanoylindole-2-carboxylic acid (CID 10323970) is 1-[2-(4-carboxyphenoxy)ethyl]-3-dodecanoylindole-2-carboxylic acid.
What is the SMILES notation for 1-[2-(4-carboxyphenoxy)ethyl]-3-dodecanoylindole-2-carboxylic acid?
The canonical SMILES for 1-[2-(4-carboxyphenoxy)ethyl]-3-dodecanoylindole-2-carboxylic acid is CCCCCCCCCCCC(=O)c1c(C(=O)O)n(CCOc2ccc(C(=O)O)cc2)c2ccccc12.
What is the InChIKey of 1-[2-(4-carboxyphenoxy)ethyl]-3-dodecanoylindole-2-carboxylic acid?
The InChIKey is SOQWTLXKUZVNRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37NO6/c1-2-3-4-5-6-7-8-9-10-15-26(32)27-24-13-11-12-14-25(24)31(28(27)30(35)36)20-21-37-23-18-16-22(17-19-23)29(33)34/h11-14,16-19H,2-10,15,20-21H2,1H3,(H,33,34)(H,35,36).
What are the key properties of 1-[2-(4-carboxyphenoxy)ethyl]-3-dodecanoylindole-2-carboxylic acid?
1-[2-(4-carboxyphenoxy)ethyl]-3-dodecanoylindole-2-carboxylic acid has a molecular weight of 507.63 g/mol, XLogP of 7.22, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-carboxyphenoxy)ethyl]-3-dodecanoylindole-2-carboxylic acid is sourced from PubChem (CID 10323970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).