2-[2-[4-[1-(furan-3-ylmethyl)-5-methoxyindol-3-yl]piperidin-1-yl]ethoxy]benzoic acid

C28H30N2O5 — CID 10116340

IUPAC2-[2-[4-[1-(furan-3-ylmethyl)-5-methoxyindol-3-yl]piperidin-1-yl]ethoxy]benzoic acid
SMILESCOc1ccc2c(c1)c(C1CCN(CCOc3ccccc3C(=O)O)CC1)cn2Cc1ccoc1
InChIInChI=1S/C28H30N2O5/c1-33-22-6-7-26-24(16-22)25(18-30(26)17-20-10-14-34-19-20)21-8-11-29(12-9-21)13-15-35-27-5-3-2-4-23(27)28(31)32/h2-7,10,14,16,18-19,21H,8-9,11-13,15,17H2,1H3,(H,31,32)
InChIKeyBINREKGATSCBOO-UHFFFAOYSA-N
MW474.56 g/mol
LogP5.25
Rot. Bonds9

About 2-[2-[4-[1-(furan-3-ylmethyl)-5-methoxyindol-3-yl]piperidin-1-yl]ethoxy]benzoic acid

2-[2-[4-[1-(furan-3-ylmethyl)-5-methoxyindol-3-yl]piperidin-1-yl]ethoxy]benzoic acid (PubChem CID 10116340) has the molecular formula C28H30N2O5 and a molecular weight of 474.56 g/mol. Its IUPAC name is 2-[2-[4-[1-(furan-3-ylmethyl)-5-methoxyindol-3-yl]piperidin-1-yl]ethoxy]benzoic acid.

Molecular Properties

Compound Name2-[2-[4-[1-(furan-3-ylmethyl)-5-methoxyindol-3-yl]piperidin-1-yl]ethoxy]benzoic acid
PubChem CID10116340
Molecular FormulaC28H30N2O5
Molecular Weight474.56 g/mol
Exact Mass474.22
IUPAC Name2-[2-[4-[1-(furan-3-ylmethyl)-5-methoxyindol-3-yl]piperidin-1-yl]ethoxy]benzoic acid
SMILESCOc1ccc2c(c1)c(C1CCN(CCOc3ccccc3C(=O)O)CC1)cn2Cc1ccoc1
InChIInChI=1S/C28H30N2O5/c1-33-22-6-7-26-24(16-22)25(18-30(26)17-20-10-14-34-19-20)21-8-11-29(12-9-21)13-15-35-27-5-3-2-4-23(27)28(31)32/h2-7,10,14,16,18-19,21H,8-9,11-13,15,17H2,1H3,(H,31,32)
InChIKeyBINREKGATSCBOO-UHFFFAOYSA-N
XLogP5.25
TPSA77.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.56
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[1-(furan-3-ylmethyl)-5-methoxyindol-3-yl]piperidin-1-yl]ethoxy]benzoic acid?
The IUPAC name of 2-[2-[4-[1-(furan-3-ylmethyl)-5-methoxyindol-3-yl]piperidin-1-yl]ethoxy]benzoic acid (CID 10116340) is 2-[2-[4-[1-(furan-3-ylmethyl)-5-methoxyindol-3-yl]piperidin-1-yl]ethoxy]benzoic acid.
What is the SMILES notation for 2-[2-[4-[1-(furan-3-ylmethyl)-5-methoxyindol-3-yl]piperidin-1-yl]ethoxy]benzoic acid?
The canonical SMILES for 2-[2-[4-[1-(furan-3-ylmethyl)-5-methoxyindol-3-yl]piperidin-1-yl]ethoxy]benzoic acid is COc1ccc2c(c1)c(C1CCN(CCOc3ccccc3C(=O)O)CC1)cn2Cc1ccoc1.
What is the InChIKey of 2-[2-[4-[1-(furan-3-ylmethyl)-5-methoxyindol-3-yl]piperidin-1-yl]ethoxy]benzoic acid?
The InChIKey is BINREKGATSCBOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O5/c1-33-22-6-7-26-24(16-22)25(18-30(26)17-20-10-14-34-19-20)21-8-11-29(12-9-21)13-15-35-27-5-3-2-4-23(27)28(31)32/h2-7,10,14,16,18-19,21H,8-9,11-13,15,17H2,1H3,(H,31,32).
What are the key properties of 2-[2-[4-[1-(furan-3-ylmethyl)-5-methoxyindol-3-yl]piperidin-1-yl]ethoxy]benzoic acid?
2-[2-[4-[1-(furan-3-ylmethyl)-5-methoxyindol-3-yl]piperidin-1-yl]ethoxy]benzoic acid has a molecular weight of 474.56 g/mol, XLogP of 5.25, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[1-(furan-3-ylmethyl)-5-methoxyindol-3-yl]piperidin-1-yl]ethoxy]benzoic acid is sourced from PubChem (CID 10116340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).