3-[4-[2-[4-[1-[2-(2-methoxyethoxy)ethyl]indol-3-yl]piperidin-1-yl]ethyl]phenyl]propanoic acid;4-[4-(1-pentylindol-3-yl)piperidin-1-yl]butanoic acid

C51H70N4O6 — CID 70006469

IUPAC3-[4-[2-[4-[1-[2-(2-methoxyethoxy)ethyl]indol-3-yl]piperidin-1-yl]ethyl]phenyl]propanoic acid;4-[4-(1-pentylindol-3-yl)piperidin-1-yl]butanoic acid
SMILESCCCCCn1cc(C2CCN(CCCC(=O)O)CC2)c2ccccc21.COCCOCCn1cc(C2CCN(CCc3ccc(CCC(=O)O)cc3)CC2)c2ccccc21
InChIInChI=1S/C29H38N2O4.C22H32N2O2/c1-34-20-21-35-19-18-31-22-27(26-4-2-3-5-28(26)31)25-13-16-30(17-14-25)15-12-24-8-6-23(7-9-24)10-11-29(32)33;1-2-3-6-14-24-17-20(19-8-4-5-9-21(19)24)18-11-15-23(16-12-18)13-7-10-22(25)26/h2-9,22,25H,10-21H2,1H3,(H,32,33);4-5,8-9,17-18H,2-3,6-7,10-16H2,1H3,(H,25,26)
InChIKeyUFSQXEDNTIJGMA-UHFFFAOYSA-N
MW835.14 g/mol
LogP9.62
Rot. Bonds22

About 3-[4-[2-[4-[1-[2-(2-methoxyethoxy)ethyl]indol-3-yl]piperidin-1-yl]ethyl]phenyl]propanoic acid;4-[4-(1-pentylindol-3-yl)piperidin-1-yl]butanoic acid

3-[4-[2-[4-[1-[2-(2-methoxyethoxy)ethyl]indol-3-yl]piperidin-1-yl]ethyl]phenyl]propanoic acid;4-[4-(1-pentylindol-3-yl)piperidin-1-yl]butanoic acid (PubChem CID 70006469) has the molecular formula C51H70N4O6 and a molecular weight of 835.14 g/mol. Its IUPAC name is 3-[4-[2-[4-[1-[2-(2-methoxyethoxy)ethyl]indol-3-yl]piperidin-1-yl]ethyl]phenyl]propanoic acid;4-[4-(1-pentylindol-3-yl)piperidin-1-yl]butanoic acid.

Molecular Properties

Compound Name3-[4-[2-[4-[1-[2-(2-methoxyethoxy)ethyl]indol-3-yl]piperidin-1-yl]ethyl]phenyl]propanoic acid;4-[4-(1-pentylindol-3-yl)piperidin-1-yl]butanoic acid
PubChem CID70006469
Molecular FormulaC51H70N4O6
Molecular Weight835.14 g/mol
Exact Mass834.53
IUPAC Name3-[4-[2-[4-[1-[2-(2-methoxyethoxy)ethyl]indol-3-yl]piperidin-1-yl]ethyl]phenyl]propanoic acid;4-[4-(1-pentylindol-3-yl)piperidin-1-yl]butanoic acid
SMILESCCCCCn1cc(C2CCN(CCCC(=O)O)CC2)c2ccccc21.COCCOCCn1cc(C2CCN(CCc3ccc(CCC(=O)O)cc3)CC2)c2ccccc21
InChIInChI=1S/C29H38N2O4.C22H32N2O2/c1-34-20-21-35-19-18-31-22-27(26-4-2-3-5-28(26)31)25-13-16-30(17-14-25)15-12-24-8-6-23(7-9-24)10-11-29(32)33;1-2-3-6-14-24-17-20(19-8-4-5-9-21(19)24)18-11-15-23(16-12-18)13-7-10-22(25)26/h2-9,22,25H,10-21H2,1H3,(H,32,33);4-5,8-9,17-18H,2-3,6-7,10-16H2,1H3,(H,25,26)
InChIKeyUFSQXEDNTIJGMA-UHFFFAOYSA-N
XLogP9.62
TPSA109.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.14
LogP ≤ 59.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[4-[2-[4-[1-[2-(2-methoxyethoxy)ethyl]indol-3-yl]piperidin-1-yl]ethyl]phenyl]propanoic acid;4-[4-(1-pentylindol-3-yl)piperidin-1-yl]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[4-[1-[2-(2-methoxyethoxy)ethyl]indol-3-yl]piperidin-1-yl]ethyl]phenyl]propanoic acid;4-[4-(1-pentylindol-3-yl)piperidin-1-yl]butanoic acid?
The IUPAC name of 3-[4-[2-[4-[1-[2-(2-methoxyethoxy)ethyl]indol-3-yl]piperidin-1-yl]ethyl]phenyl]propanoic acid;4-[4-(1-pentylindol-3-yl)piperidin-1-yl]butanoic acid (CID 70006469) is 3-[4-[2-[4-[1-[2-(2-methoxyethoxy)ethyl]indol-3-yl]piperidin-1-yl]ethyl]phenyl]propanoic acid;4-[4-(1-pentylindol-3-yl)piperidin-1-yl]butanoic acid.
What is the SMILES notation for 3-[4-[2-[4-[1-[2-(2-methoxyethoxy)ethyl]indol-3-yl]piperidin-1-yl]ethyl]phenyl]propanoic acid;4-[4-(1-pentylindol-3-yl)piperidin-1-yl]butanoic acid?
The canonical SMILES for 3-[4-[2-[4-[1-[2-(2-methoxyethoxy)ethyl]indol-3-yl]piperidin-1-yl]ethyl]phenyl]propanoic acid;4-[4-(1-pentylindol-3-yl)piperidin-1-yl]butanoic acid is CCCCCn1cc(C2CCN(CCCC(=O)O)CC2)c2ccccc21.COCCOCCn1cc(C2CCN(CCc3ccc(CCC(=O)O)cc3)CC2)c2ccccc21.
What is the InChIKey of 3-[4-[2-[4-[1-[2-(2-methoxyethoxy)ethyl]indol-3-yl]piperidin-1-yl]ethyl]phenyl]propanoic acid;4-[4-(1-pentylindol-3-yl)piperidin-1-yl]butanoic acid?
The InChIKey is UFSQXEDNTIJGMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N2O4.C22H32N2O2/c1-34-20-21-35-19-18-31-22-27(26-4-2-3-5-28(26)31)25-13-16-30(17-14-25)15-12-24-8-6-23(7-9-24)10-11-29(32)33;1-2-3-6-14-24-17-20(19-8-4-5-9-21(19)24)18-11-15-23(16-12-18)13-7-10-22(25)26/h2-9,22,25H,10-21H2,1H3,(H,32,33);4-5,8-9,17-18H,2-3,6-7,10-16H2,1H3,(H,25,26).
What are the key properties of 3-[4-[2-[4-[1-[2-(2-methoxyethoxy)ethyl]indol-3-yl]piperidin-1-yl]ethyl]phenyl]propanoic acid;4-[4-(1-pentylindol-3-yl)piperidin-1-yl]butanoic acid?
3-[4-[2-[4-[1-[2-(2-methoxyethoxy)ethyl]indol-3-yl]piperidin-1-yl]ethyl]phenyl]propanoic acid;4-[4-(1-pentylindol-3-yl)piperidin-1-yl]butanoic acid has a molecular weight of 835.14 g/mol, XLogP of 9.62, 22 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[4-[1-[2-(2-methoxyethoxy)ethyl]indol-3-yl]piperidin-1-yl]ethyl]phenyl]propanoic acid;4-[4-(1-pentylindol-3-yl)piperidin-1-yl]butanoic acid is sourced from PubChem (CID 70006469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).