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

C56H72N4O7 — CID 158898592

IUPAC2-[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
SMILESCC(C)CCn1cc(C2CCN(CCCOc3cccc(CC(=O)O)c3)CC2)c2ccccc21.CCOCCn1cc(C2CCN(CCOc3cccc(CC(=O)O)c3)CC2)c2ccccc21
InChIInChI=1S/C29H38N2O3.C27H34N2O4/c1-22(2)11-17-31-21-27(26-9-3-4-10-28(26)31)24-12-15-30(16-13-24)14-6-18-34-25-8-5-7-23(19-25)20-29(32)33;1-2-32-16-15-29-20-25(24-8-3-4-9-26(24)29)22-10-12-28(13-11-22)14-17-33-23-7-5-6-21(18-23)19-27(30)31/h3-5,7-10,19,21-22,24H,6,11-18,20H2,1-2H3,(H,32,33);3-9,18,20,22H,2,10-17,19H2,1H3,(H,30,31)
InChIKeyJFDIUTREQASFJW-UHFFFAOYSA-N
MW913.21 g/mol
LogP10.53
Rot. Bonds22

About 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

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 (PubChem CID 158898592) has the molecular formula C56H72N4O7 and a molecular weight of 913.21 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID158898592
Molecular FormulaC56H72N4O7
Molecular Weight913.21 g/mol
Exact Mass912.54
IUPAC Name2-[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
SMILESCC(C)CCn1cc(C2CCN(CCCOc3cccc(CC(=O)O)c3)CC2)c2ccccc21.CCOCCn1cc(C2CCN(CCOc3cccc(CC(=O)O)c3)CC2)c2ccccc21
InChIInChI=1S/C29H38N2O3.C27H34N2O4/c1-22(2)11-17-31-21-27(26-9-3-4-10-28(26)31)24-12-15-30(16-13-24)14-6-18-34-25-8-5-7-23(19-25)20-29(32)33;1-2-32-16-15-29-20-25(24-8-3-4-9-26(24)29)22-10-12-28(13-11-22)14-17-33-23-7-5-6-21(18-23)19-27(30)31/h3-5,7-10,19,21-22,24H,6,11-18,20H2,1-2H3,(H,32,33);3-9,18,20,22H,2,10-17,19H2,1H3,(H,30,31)
InChIKeyJFDIUTREQASFJW-UHFFFAOYSA-N
XLogP10.53
TPSA118.63 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500913.21
LogP ≤ 510.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

2-[4-[3-[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]propoxy]phenyl]acetic acid
CID 23444838
2-[3-[2-[4-[1-(3-methylbutan-2-yl)indol-3-yl]piperidin-1-yl]ethoxy]phenyl]acetic acid
CID 90750951
2-[2-[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid
CID 11282005
2-[4-[[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]methyl]phenoxy]acetic acid
CID 11259138
3,5-dibromo-2-[2-[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid
CID 11238716
4-[3-[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]propoxy]benzonitrile
CID 23444823
2-[3-[3-[4-(1H-indol-3-yl)piperidin-1-yl]propoxy]phenyl]acetic acid
CID 23444870
1-[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]-3-phenylpropan-1-one
CID 24720536
1-(cyclopropylmethyl)-3-[1-(3-phenoxypropyl)piperidin-4-yl]indole
CID 141032386
1-(3-methylbutyl)-3-[1-[3-[4-(2H-tetrazol-5-yl)phenoxy]propyl]piperidin-4-yl]indole
CID 23444861
3,5-dibromo-2-[2-[4-[5-bromo-1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid
CID 23444886
2-[4-[1-(3-methylbutyl)indol-3-yl]piperidin-1-yl]benzoic acid
CID 141032395

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)CCn1cc(C2CCN(CCCOc3cccc(CC(=O)O)c3)CC2)c2ccccc21.CCOCCn1cc(C2CCN(CCOc3cccc(CC(=O)O)c3)CC2)c2ccccc21.
What is the InChIKey of 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?
The InChIKey is JFDIUTREQASFJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N2O3.C27H34N2O4/c1-22(2)11-17-31-21-27(26-9-3-4-10-28(26)31)24-12-15-30(16-13-24)14-6-18-34-25-8-5-7-23(19-25)20-29(32)33;1-2-32-16-15-29-20-25(24-8-3-4-9-26(24)29)22-10-12-28(13-11-22)14-17-33-23-7-5-6-21(18-23)19-27(30)31/h3-5,7-10,19,21-22,24H,6,11-18,20H2,1-2H3,(H,32,33);3-9,18,20,22H,2,10-17,19H2,1H3,(H,30,31).
What are the key properties of 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?
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 has a molecular weight of 913.21 g/mol, XLogP of 10.53, 22 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158898592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).