3-[[4-[1-(furan-2-ylmethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid

C26H26N2O3 — CID 10273238

IUPAC3-[[4-[1-(furan-2-ylmethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(CN2CCC(c3cn(Cc4ccco4)c4ccccc34)CC2)c1
InChIInChI=1S/C26H26N2O3/c29-26(30)21-6-3-5-19(15-21)16-27-12-10-20(11-13-27)24-18-28(17-22-7-4-14-31-22)25-9-2-1-8-23(24)25/h1-9,14-15,18,20H,10-13,16-17H2,(H,29,30)
InChIKeyZZMRJEDGNAGSCT-UHFFFAOYSA-N
MW414.51 g/mol
LogP5.36
Rot. Bonds6

About 3-[[4-[1-(furan-2-ylmethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid

3-[[4-[1-(furan-2-ylmethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid (PubChem CID 10273238) has the molecular formula C26H26N2O3 and a molecular weight of 414.51 g/mol. Its IUPAC name is 3-[[4-[1-(furan-2-ylmethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-[1-(furan-2-ylmethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid
PubChem CID10273238
Molecular FormulaC26H26N2O3
Molecular Weight414.51 g/mol
Exact Mass414.19
IUPAC Name3-[[4-[1-(furan-2-ylmethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(CN2CCC(c3cn(Cc4ccco4)c4ccccc34)CC2)c1
InChIInChI=1S/C26H26N2O3/c29-26(30)21-6-3-5-19(15-21)16-27-12-10-20(11-13-27)24-18-28(17-22-7-4-14-31-22)25-9-2-1-8-23(24)25/h1-9,14-15,18,20H,10-13,16-17H2,(H,29,30)
InChIKeyZZMRJEDGNAGSCT-UHFFFAOYSA-N
XLogP5.36
TPSA58.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.51
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-(furan-2-ylmethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[4-[1-(furan-2-ylmethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid (CID 10273238) is 3-[[4-[1-(furan-2-ylmethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[4-[1-(furan-2-ylmethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[4-[1-(furan-2-ylmethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid is O=C(O)c1cccc(CN2CCC(c3cn(Cc4ccco4)c4ccccc34)CC2)c1.
What is the InChIKey of 3-[[4-[1-(furan-2-ylmethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid?
The InChIKey is ZZMRJEDGNAGSCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O3/c29-26(30)21-6-3-5-19(15-21)16-27-12-10-20(11-13-27)24-18-28(17-22-7-4-14-31-22)25-9-2-1-8-23(24)25/h1-9,14-15,18,20H,10-13,16-17H2,(H,29,30).
What are the key properties of 3-[[4-[1-(furan-2-ylmethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid?
3-[[4-[1-(furan-2-ylmethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid has a molecular weight of 414.51 g/mol, XLogP of 5.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[1-(furan-2-ylmethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 10273238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).