2-[2-[4-[7-bromo-1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]ethoxy]-5-methylbenzoic acid

C27H33BrN2O4 — CID 23444918

IUPAC2-[2-[4-[7-bromo-1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]ethoxy]-5-methylbenzoic acid
SMILESCCOCCn1cc(C2CCN(CCOc3ccc(C)cc3C(=O)O)CC2)c2cccc(Br)c21
InChIInChI=1S/C27H33BrN2O4/c1-3-33-15-14-30-18-23(21-5-4-6-24(28)26(21)30)20-9-11-29(12-10-20)13-16-34-25-8-7-19(2)17-22(25)27(31)32/h4-8,17-18,20H,3,9-16H2,1-2H3,(H,31,32)
InChIKeyXLIGNZHKWRUBOD-UHFFFAOYSA-N
MW529.48 g/mol
LogP5.71
Rot. Bonds10

About 2-[2-[4-[7-bromo-1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]ethoxy]-5-methylbenzoic acid

2-[2-[4-[7-bromo-1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]ethoxy]-5-methylbenzoic acid (PubChem CID 23444918) has the molecular formula C27H33BrN2O4 and a molecular weight of 529.48 g/mol. Its IUPAC name is 2-[2-[4-[7-bromo-1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]ethoxy]-5-methylbenzoic acid.

Molecular Properties

Compound Name2-[2-[4-[7-bromo-1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]ethoxy]-5-methylbenzoic acid
PubChem CID23444918
Molecular FormulaC27H33BrN2O4
Molecular Weight529.48 g/mol
Exact Mass528.16
IUPAC Name2-[2-[4-[7-bromo-1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]ethoxy]-5-methylbenzoic acid
SMILESCCOCCn1cc(C2CCN(CCOc3ccc(C)cc3C(=O)O)CC2)c2cccc(Br)c21
InChIInChI=1S/C27H33BrN2O4/c1-3-33-15-14-30-18-23(21-5-4-6-24(28)26(21)30)20-9-11-29(12-10-20)13-16-34-25-8-7-19(2)17-22(25)27(31)32/h4-8,17-18,20H,3,9-16H2,1-2H3,(H,31,32)
InChIKeyXLIGNZHKWRUBOD-UHFFFAOYSA-N
XLogP5.71
TPSA63.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.48
LogP ≤ 55.71
H-Bond Donors ≤ 51
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 2-[2-[4-[7-bromo-1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]ethoxy]-5-methylbenzoic acid?
The IUPAC name of 2-[2-[4-[7-bromo-1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]ethoxy]-5-methylbenzoic acid (CID 23444918) is 2-[2-[4-[7-bromo-1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]ethoxy]-5-methylbenzoic acid.
What is the SMILES notation for 2-[2-[4-[7-bromo-1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]ethoxy]-5-methylbenzoic acid?
The canonical SMILES for 2-[2-[4-[7-bromo-1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]ethoxy]-5-methylbenzoic acid is CCOCCn1cc(C2CCN(CCOc3ccc(C)cc3C(=O)O)CC2)c2cccc(Br)c21.
What is the InChIKey of 2-[2-[4-[7-bromo-1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]ethoxy]-5-methylbenzoic acid?
The InChIKey is XLIGNZHKWRUBOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33BrN2O4/c1-3-33-15-14-30-18-23(21-5-4-6-24(28)26(21)30)20-9-11-29(12-10-20)13-16-34-25-8-7-19(2)17-22(25)27(31)32/h4-8,17-18,20H,3,9-16H2,1-2H3,(H,31,32).
What are the key properties of 2-[2-[4-[7-bromo-1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]ethoxy]-5-methylbenzoic acid?
2-[2-[4-[7-bromo-1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]ethoxy]-5-methylbenzoic acid has a molecular weight of 529.48 g/mol, XLogP of 5.71, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[7-bromo-1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]ethoxy]-5-methylbenzoic acid is sourced from PubChem (CID 23444918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).