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

Analyze 3-[[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

Related Compounds

FXIa-IN-7
CID 146672980
1-(9H-carbazol-9-yl)-3-(((furan-2-yl)methyl)amino)propan-2-ol
CID 652652
1-[2-(4-Carboxypiperidin-1-Yl)-2-Oxoethyl]-3-Cyclohexyl-2-Furan-3-Yl-1h-Indole-6-Carboxylic Acid
CID 10435195
1-(3-(4-Phenoxyphenoxy)-2-oxopropyl)indole-5-carboxylic acid
CID 46868337
1-{1-[2-(Hydroxymethyl)phenyl]-7-Phenoxyindolizin-3-Yl}ethanone
CID 70680608
[4-(3-Carbazol-9-yl-2-hydroxy-propyl)-piperazin-1-yl]-furan-2-yl-methanone
CID 655901
(S)-2-[(R)-2-[(3,5-Dimethyl-benzoyl)-methyl-amino]-3-(4-furan-2-yl-phenyl)-propionylamino]-3-(1H-indol-3-yl)-propionic acid
CID 44311699
1-[2-[3-[(3S)-3-amino-2,3-dihydro-1-benzofuran-5-yl]-5-propan-2-ylphenyl]-2-hydroxyethyl]indole-7-carboxylic acid
CID 156020592
1-[2-(2-methylphenoxy)ethyl]-1H-indole-3-carbaldehyde
CID 817595
5-Indol-1-ylmethyl-furan-2-carboxylic acid
CID 3160426
1-[2-(4-methylphenoxy)ethyl]-1H-indole-3-carboxylic acid
CID 16194518
1-[2-(2-methylphenoxy)ethyl]-1H-indole-3-carboxylic acid
CID 16195585

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).