2-[3-[2-[4-[1-(3-methylbutan-2-yl)indol-3-yl]piperidin-1-yl]ethoxy]phenyl]acetic acid

C28H36N2O3 — CID 90750951

IUPAC2-[3-[2-[4-[1-(3-methylbutan-2-yl)indol-3-yl]piperidin-1-yl]ethoxy]phenyl]acetic acid
SMILESCC(C)C(C)n1cc(C2CCN(CCOc3cccc(CC(=O)O)c3)CC2)c2ccccc21
InChIInChI=1S/C28H36N2O3/c1-20(2)21(3)30-19-26(25-9-4-5-10-27(25)30)23-11-13-29(14-12-23)15-16-33-24-8-6-7-22(17-24)18-28(31)32/h4-10,17,19-21,23H,11-16,18H2,1-3H3,(H,31,32)
InChIKeyUKGFMIZJEIIOFC-UHFFFAOYSA-N
MW448.61 g/mol
LogP5.74
Rot. Bonds9

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

2-[3-[2-[4-[1-(3-methylbutan-2-yl)indol-3-yl]piperidin-1-yl]ethoxy]phenyl]acetic acid (PubChem CID 90750951) has the molecular formula C28H36N2O3 and a molecular weight of 448.61 g/mol. Its IUPAC name is 2-[3-[2-[4-[1-(3-methylbutan-2-yl)indol-3-yl]piperidin-1-yl]ethoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-[4-[1-(3-methylbutan-2-yl)indol-3-yl]piperidin-1-yl]ethoxy]phenyl]acetic acid
PubChem CID90750951
Molecular FormulaC28H36N2O3
Molecular Weight448.61 g/mol
Exact Mass448.27
IUPAC Name2-[3-[2-[4-[1-(3-methylbutan-2-yl)indol-3-yl]piperidin-1-yl]ethoxy]phenyl]acetic acid
SMILESCC(C)C(C)n1cc(C2CCN(CCOc3cccc(CC(=O)O)c3)CC2)c2ccccc21
InChIInChI=1S/C28H36N2O3/c1-20(2)21(3)30-19-26(25-9-4-5-10-27(25)30)23-11-13-29(14-12-23)15-16-33-24-8-6-7-22(17-24)18-28(31)32/h4-10,17,19-21,23H,11-16,18H2,1-3H3,(H,31,32)
InChIKeyUKGFMIZJEIIOFC-UHFFFAOYSA-N
XLogP5.74
TPSA54.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.61
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
2-[3-[3-[4-(1H-indol-3-yl)piperidin-1-yl]propoxy]phenyl]acetic acid
CID 23444870
2-[2-[4-[1-(1-propan-2-yloxyethyl)indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid
CID 57099934
2-[4-[3-[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]propoxy]phenyl]acetic acid
CID 23444838
2-[2-[4-[1-[1-(1,3-dioxolan-2-yl)ethyl]indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid
CID 91563968
2-methoxy-6-[2-[4-[1-(1-methoxyethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]ethoxy]benzoic acid
CID 91063014
2-[2-[4-[1-(1-methoxyethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]ethoxy]benzoic acid
CID 90971983
2-[3-(cyclopropylmethoxy)phenyl]acetic acid
CID 61398066
1-(cyclopropylmethyl)-3-[1-(3-phenoxypropyl)piperidin-4-yl]indole
CID 141032386
3,5-dibromo-2-[2-[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid
CID 11238716
2-[2-[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid
CID 11282005
2-[2-[4-[1-(pyridin-4-ylmethyl)indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid
CID 10115186

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[4-[1-(3-methylbutan-2-yl)indol-3-yl]piperidin-1-yl]ethoxy]phenyl]acetic acid?
The IUPAC name of 2-[3-[2-[4-[1-(3-methylbutan-2-yl)indol-3-yl]piperidin-1-yl]ethoxy]phenyl]acetic acid (CID 90750951) is 2-[3-[2-[4-[1-(3-methylbutan-2-yl)indol-3-yl]piperidin-1-yl]ethoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[2-[4-[1-(3-methylbutan-2-yl)indol-3-yl]piperidin-1-yl]ethoxy]phenyl]acetic acid?
The canonical SMILES for 2-[3-[2-[4-[1-(3-methylbutan-2-yl)indol-3-yl]piperidin-1-yl]ethoxy]phenyl]acetic acid is CC(C)C(C)n1cc(C2CCN(CCOc3cccc(CC(=O)O)c3)CC2)c2ccccc21.
What is the InChIKey of 2-[3-[2-[4-[1-(3-methylbutan-2-yl)indol-3-yl]piperidin-1-yl]ethoxy]phenyl]acetic acid?
The InChIKey is UKGFMIZJEIIOFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O3/c1-20(2)21(3)30-19-26(25-9-4-5-10-27(25)30)23-11-13-29(14-12-23)15-16-33-24-8-6-7-22(17-24)18-28(31)32/h4-10,17,19-21,23H,11-16,18H2,1-3H3,(H,31,32).
What are the key properties of 2-[3-[2-[4-[1-(3-methylbutan-2-yl)indol-3-yl]piperidin-1-yl]ethoxy]phenyl]acetic acid?
2-[3-[2-[4-[1-(3-methylbutan-2-yl)indol-3-yl]piperidin-1-yl]ethoxy]phenyl]acetic acid has a molecular weight of 448.61 g/mol, XLogP of 5.74, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[4-[1-(3-methylbutan-2-yl)indol-3-yl]piperidin-1-yl]ethoxy]phenyl]acetic acid is sourced from PubChem (CID 90750951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).