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

C26H26N2O3 — CID 10112478

IUPAC2-[[4-[1-(furan-2-ylmethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccccc1CN1CCC(c2cn(Cc3ccco3)c3ccccc23)CC1
InChIInChI=1S/C26H26N2O3/c29-26(30)22-8-2-1-6-20(22)16-27-13-11-19(12-14-27)24-18-28(17-21-7-5-15-31-21)25-10-4-3-9-23(24)25/h1-10,15,18-19H,11-14,16-17H2,(H,29,30)
InChIKeyTWBCSVHXXJZANQ-UHFFFAOYSA-N
MW414.51 g/mol
LogP5.36
Rot. Bonds6

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

2-[[4-[1-(furan-2-ylmethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid (PubChem CID 10112478) has the molecular formula C26H26N2O3 and a molecular weight of 414.51 g/mol. Its IUPAC name is 2-[[4-[1-(furan-2-ylmethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[4-[1-(furan-2-ylmethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid
PubChem CID10112478
Molecular FormulaC26H26N2O3
Molecular Weight414.51 g/mol
Exact Mass414.19
IUPAC Name2-[[4-[1-(furan-2-ylmethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccccc1CN1CCC(c2cn(Cc3ccco3)c3ccccc23)CC1
InChIInChI=1S/C26H26N2O3/c29-26(30)22-8-2-1-6-20(22)16-27-13-11-19(12-14-27)24-18-28(17-21-7-5-15-31-21)25-10-4-3-9-23(24)25/h1-10,15,18-19H,11-14,16-17H2,(H,29,30)
InChIKeyTWBCSVHXXJZANQ-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[1-(furan-2-ylmethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid?
The IUPAC name of 2-[[4-[1-(furan-2-ylmethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid (CID 10112478) is 2-[[4-[1-(furan-2-ylmethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 2-[[4-[1-(furan-2-ylmethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 2-[[4-[1-(furan-2-ylmethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid is O=C(O)c1ccccc1CN1CCC(c2cn(Cc3ccco3)c3ccccc23)CC1.
What is the InChIKey of 2-[[4-[1-(furan-2-ylmethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid?
The InChIKey is TWBCSVHXXJZANQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O3/c29-26(30)22-8-2-1-6-20(22)16-27-13-11-19(12-14-27)24-18-28(17-21-7-5-15-31-21)25-10-4-3-9-23(24)25/h1-10,15,18-19H,11-14,16-17H2,(H,29,30).
What are the key properties of 2-[[4-[1-(furan-2-ylmethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid?
2-[[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 2-[[4-[1-(furan-2-ylmethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 10112478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).