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

C27H34N2O4 — CID 11166846

IUPAC2-[2-[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]ethoxy]-5-methylbenzoic acid
SMILESCCOCCn1cc(C2CCN(CCOc3ccc(C)cc3C(=O)O)CC2)c2ccccc21
InChIInChI=1S/C27H34N2O4/c1-3-32-16-15-29-19-24(22-6-4-5-7-25(22)29)21-10-12-28(13-11-21)14-17-33-26-9-8-20(2)18-23(26)27(30)31/h4-9,18-19,21H,3,10-17H2,1-2H3,(H,30,31)
InChIKeyXUYOZHRTHKAKTL-UHFFFAOYSA-N
MW450.58 g/mol
LogP4.94
Rot. Bonds10

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

2-[2-[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]ethoxy]-5-methylbenzoic acid (PubChem CID 11166846) has the molecular formula C27H34N2O4 and a molecular weight of 450.58 g/mol. Its IUPAC name is 2-[2-[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]ethoxy]-5-methylbenzoic acid.

Molecular Properties

Compound Name2-[2-[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]ethoxy]-5-methylbenzoic acid
PubChem CID11166846
Molecular FormulaC27H34N2O4
Molecular Weight450.58 g/mol
Exact Mass450.25
IUPAC Name2-[2-[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]ethoxy]-5-methylbenzoic acid
SMILESCCOCCn1cc(C2CCN(CCOc3ccc(C)cc3C(=O)O)CC2)c2ccccc21
InChIInChI=1S/C27H34N2O4/c1-3-32-16-15-29-19-24(22-6-4-5-7-25(22)29)21-10-12-28(13-11-21)14-17-33-26-9-8-20(2)18-23(26)27(30)31/h4-9,18-19,21H,3,10-17H2,1-2H3,(H,30,31)
InChIKeyXUYOZHRTHKAKTL-UHFFFAOYSA-N
XLogP4.94
TPSA63.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 54.94
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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Related Compounds

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2-(2-(5-(3-(2-(6,7-difluoroquinolin-2-yl)vinyl)benzyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2(5H)-yl)ethoxy)benzoic acid
CID 45268321

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]ethoxy]-5-methylbenzoic acid?
The IUPAC name of 2-[2-[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]ethoxy]-5-methylbenzoic acid (CID 11166846) is 2-[2-[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]ethoxy]-5-methylbenzoic acid.
What is the SMILES notation for 2-[2-[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]ethoxy]-5-methylbenzoic acid?
The canonical SMILES for 2-[2-[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]ethoxy]-5-methylbenzoic acid is CCOCCn1cc(C2CCN(CCOc3ccc(C)cc3C(=O)O)CC2)c2ccccc21.
What is the InChIKey of 2-[2-[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]ethoxy]-5-methylbenzoic acid?
The InChIKey is XUYOZHRTHKAKTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O4/c1-3-32-16-15-29-19-24(22-6-4-5-7-25(22)29)21-10-12-28(13-11-21)14-17-33-26-9-8-20(2)18-23(26)27(30)31/h4-9,18-19,21H,3,10-17H2,1-2H3,(H,30,31).
What are the key properties of 2-[2-[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]ethoxy]-5-methylbenzoic acid?
2-[2-[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]ethoxy]-5-methylbenzoic acid has a molecular weight of 450.58 g/mol, XLogP of 4.94, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]ethoxy]-5-methylbenzoic acid is sourced from PubChem (CID 11166846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).