2-[4-[3-[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]propoxy]phenyl]acetic acid

C28H36N2O4 — CID 23444838

IUPAC2-[4-[3-[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]propoxy]phenyl]acetic acid
SMILESCCOCCn1cc(C2CCN(CCCOc3ccc(CC(=O)O)cc3)CC2)c2ccccc21
InChIInChI=1S/C28H36N2O4/c1-2-33-19-17-30-21-26(25-6-3-4-7-27(25)30)23-12-15-29(16-13-23)14-5-18-34-24-10-8-22(9-11-24)20-28(31)32/h3-4,6-11,21,23H,2,5,12-20H2,1H3,(H,31,32)
InChIKeyXHKCJTILCZBBNJ-UHFFFAOYSA-N
MW464.61 g/mol
LogP4.95
Rot. Bonds12

About 2-[4-[3-[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]propoxy]phenyl]acetic acid

2-[4-[3-[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]propoxy]phenyl]acetic acid (PubChem CID 23444838) has the molecular formula C28H36N2O4 and a molecular weight of 464.61 g/mol. Its IUPAC name is 2-[4-[3-[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]propoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]propoxy]phenyl]acetic acid
PubChem CID23444838
Molecular FormulaC28H36N2O4
Molecular Weight464.61 g/mol
Exact Mass464.27
IUPAC Name2-[4-[3-[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]propoxy]phenyl]acetic acid
SMILESCCOCCn1cc(C2CCN(CCCOc3ccc(CC(=O)O)cc3)CC2)c2ccccc21
InChIInChI=1S/C28H36N2O4/c1-2-33-19-17-30-21-26(25-6-3-4-7-27(25)30)23-12-15-29(16-13-23)14-5-18-34-24-10-8-22(9-11-24)20-28(31)32/h3-4,6-11,21,23H,2,5,12-20H2,1H3,(H,31,32)
InChIKeyXHKCJTILCZBBNJ-UHFFFAOYSA-N
XLogP4.95
TPSA63.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 54.95
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

2-[4-[[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]methyl]phenoxy]acetic acid
CID 11259138
2-[3-[2-[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]ethoxy]phenyl]acetic acid;2-[3-[3-[4-[1-(3-methylbutyl)indol-3-yl]piperidin-1-yl]propoxy]phenyl]acetic acid
CID 158898592
4-[3-[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]propoxy]benzonitrile
CID 23444823
2-[2-[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid
CID 11282005
1-(cyclopropylmethyl)-3-[1-(3-phenoxypropyl)piperidin-4-yl]indole
CID 141032386
1-[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]-3-phenylpropan-1-one
CID 24720536
3,5-dibromo-2-[2-[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid
CID 11238716
3-[4-[2-[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]ethyl]phenyl]prop-2-enoyl 3-[4-[2-[4-(1-pentylindol-3-yl)piperidin-1-yl]ethyl]phenyl]prop-2-enoate
CID 173241689
2-[1-(3-ethoxypropyl)indol-3-yl]acetic acid
CID 65175428
2-[3-[2-[4-[1-(3-methylbutan-2-yl)indol-3-yl]piperidin-1-yl]ethoxy]phenyl]acetic acid
CID 90750951
2-[3-[3-[4-(1H-indol-3-yl)piperidin-1-yl]propoxy]phenyl]acetic acid
CID 23444870
(E)-3-[4-[2-[4-(1-pentylindol-3-yl)piperidin-1-yl]ethyl]phenyl]prop-2-enoic acid
CID 23444897

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]propoxy]phenyl]acetic acid?
The IUPAC name of 2-[4-[3-[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]propoxy]phenyl]acetic acid (CID 23444838) is 2-[4-[3-[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]propoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[3-[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]propoxy]phenyl]acetic acid?
The canonical SMILES for 2-[4-[3-[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]propoxy]phenyl]acetic acid is CCOCCn1cc(C2CCN(CCCOc3ccc(CC(=O)O)cc3)CC2)c2ccccc21.
What is the InChIKey of 2-[4-[3-[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]propoxy]phenyl]acetic acid?
The InChIKey is XHKCJTILCZBBNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O4/c1-2-33-19-17-30-21-26(25-6-3-4-7-27(25)30)23-12-15-29(16-13-23)14-5-18-34-24-10-8-22(9-11-24)20-28(31)32/h3-4,6-11,21,23H,2,5,12-20H2,1H3,(H,31,32).
What are the key properties of 2-[4-[3-[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]propoxy]phenyl]acetic acid?
2-[4-[3-[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]propoxy]phenyl]acetic acid has a molecular weight of 464.61 g/mol, XLogP of 4.95, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]propoxy]phenyl]acetic acid is sourced from PubChem (CID 23444838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).