3-[[4-[4-(furan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]methyl]benzoic acid

C25H25N3O3 — CID 91041434

IUPAC3-[[4-[4-(furan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(CN2CCC(c3c[nH]c4nccc(Cc5ccco5)c34)CC2)c1
InChIInChI=1S/C25H25N3O3/c29-25(30)20-4-1-3-17(13-20)16-28-10-7-18(8-11-28)22-15-27-24-23(22)19(6-9-26-24)14-21-5-2-12-31-21/h1-6,9,12-13,15,18H,7-8,10-11,14,16H2,(H,26,27)(H,29,30)
InChIKeyJIFWPQSENPJKIV-UHFFFAOYSA-N
MW415.49 g/mol
LogP4.82
Rot. Bonds6

About 3-[[4-[4-(furan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]methyl]benzoic acid

3-[[4-[4-(furan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]methyl]benzoic acid (PubChem CID 91041434) has the molecular formula C25H25N3O3 and a molecular weight of 415.49 g/mol. Its IUPAC name is 3-[[4-[4-(furan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-[4-(furan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]methyl]benzoic acid
PubChem CID91041434
Molecular FormulaC25H25N3O3
Molecular Weight415.49 g/mol
Exact Mass415.19
IUPAC Name3-[[4-[4-(furan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(CN2CCC(c3c[nH]c4nccc(Cc5ccco5)c34)CC2)c1
InChIInChI=1S/C25H25N3O3/c29-25(30)20-4-1-3-17(13-20)16-28-10-7-18(8-11-28)22-15-27-24-23(22)19(6-9-26-24)14-21-5-2-12-31-21/h1-6,9,12-13,15,18H,7-8,10-11,14,16H2,(H,26,27)(H,29,30)
InChIKeyJIFWPQSENPJKIV-UHFFFAOYSA-N
XLogP4.82
TPSA82.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[4-[4-(furan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]methyl]benzoic acid with MolForge

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Related Compounds

3-[(4-phenylpiperidin-1-yl)methyl]benzoic acid
CID 122028587
methyl 2-[2-[4-[4-(furan-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]ethoxy]benzoate
CID 91101061
1-[(3-carboxyphenyl)methyl]piperidine-4-carboxylic acid
CID 82162737
N-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxamide
CID 166207328
3-(pyrrolidin-1-ylmethyl)benzoic acid
CID 16775864
3-[[4-(4-fluorophenyl)azepan-1-yl]methyl]benzoic acid
CID 122032608
3-[[3-[6-methyl-4-(methylamino)-2-pyridinyl]pyrrolidin-1-yl]methyl]benzoic acid
CID 110105906
3-[[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]methyl]benzoic acid
CID 118717670
3-[[(3S)-1-[[2-(furan-2-yl)pyrimidin-5-yl]methyl]pyrrolidin-3-yl]methyl]benzoic acid
CID 95727767
N-[1-(furan-2-ylmethyl)piperidin-4-yl]-2-(methylamino)pyridine-4-carboxamide
CID 77093957
3-[[4-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-yl)piperidin-1-yl]methyl]benzoic acid
CID 122033665
2-[2-[4-[7-(furan-2-ylmethyl)-1H-pyrrolo[2,3-c]pyridin-3-yl]piperidin-1-yl]ethoxy]benzoic acid
CID 91273994

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-(furan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[4-[4-(furan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]methyl]benzoic acid (CID 91041434) is 3-[[4-[4-(furan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[4-[4-(furan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[4-[4-(furan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]methyl]benzoic acid is O=C(O)c1cccc(CN2CCC(c3c[nH]c4nccc(Cc5ccco5)c34)CC2)c1.
What is the InChIKey of 3-[[4-[4-(furan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]methyl]benzoic acid?
The InChIKey is JIFWPQSENPJKIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3/c29-25(30)20-4-1-3-17(13-20)16-28-10-7-18(8-11-28)22-15-27-24-23(22)19(6-9-26-24)14-21-5-2-12-31-21/h1-6,9,12-13,15,18H,7-8,10-11,14,16H2,(H,26,27)(H,29,30).
What are the key properties of 3-[[4-[4-(furan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]methyl]benzoic acid?
3-[[4-[4-(furan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]methyl]benzoic acid has a molecular weight of 415.49 g/mol, XLogP of 4.82, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-(furan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 91041434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).