5-[[4-[1-(furan-3-ylmethyl)indol-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoic acid

C27H28N2O4 — CID 10114407

IUPAC5-[[4-[1-(furan-3-ylmethyl)indol-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoic acid
SMILESCOc1ccc(CN2CCC(c3cn(Cc4ccoc4)c4ccccc34)CC2)cc1C(=O)O
InChIInChI=1S/C27H28N2O4/c1-32-26-7-6-19(14-23(26)27(30)31)15-28-11-8-21(9-12-28)24-17-29(16-20-10-13-33-18-20)25-5-3-2-4-22(24)25/h2-7,10,13-14,17-18,21H,8-9,11-12,15-16H2,1H3,(H,30,31)
InChIKeyQFQZKRMOYRLZJU-UHFFFAOYSA-N
MW444.53 g/mol
LogP5.37
Rot. Bonds7

About 5-[[4-[1-(furan-3-ylmethyl)indol-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoic acid

5-[[4-[1-(furan-3-ylmethyl)indol-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoic acid (PubChem CID 10114407) has the molecular formula C27H28N2O4 and a molecular weight of 444.53 g/mol. Its IUPAC name is 5-[[4-[1-(furan-3-ylmethyl)indol-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name5-[[4-[1-(furan-3-ylmethyl)indol-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoic acid
PubChem CID10114407
Molecular FormulaC27H28N2O4
Molecular Weight444.53 g/mol
Exact Mass444.20
IUPAC Name5-[[4-[1-(furan-3-ylmethyl)indol-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoic acid
SMILESCOc1ccc(CN2CCC(c3cn(Cc4ccoc4)c4ccccc34)CC2)cc1C(=O)O
InChIInChI=1S/C27H28N2O4/c1-32-26-7-6-19(14-23(26)27(30)31)15-28-11-8-21(9-12-28)24-17-29(16-20-10-13-33-18-20)25-5-3-2-4-22(24)25/h2-7,10,13-14,17-18,21H,8-9,11-12,15-16H2,1H3,(H,30,31)
InChIKeyQFQZKRMOYRLZJU-UHFFFAOYSA-N
XLogP5.37
TPSA67.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.53
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[1-(furan-3-ylmethyl)indol-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoic acid?
The IUPAC name of 5-[[4-[1-(furan-3-ylmethyl)indol-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoic acid (CID 10114407) is 5-[[4-[1-(furan-3-ylmethyl)indol-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoic acid.
What is the SMILES notation for 5-[[4-[1-(furan-3-ylmethyl)indol-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoic acid?
The canonical SMILES for 5-[[4-[1-(furan-3-ylmethyl)indol-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoic acid is COc1ccc(CN2CCC(c3cn(Cc4ccoc4)c4ccccc34)CC2)cc1C(=O)O.
What is the InChIKey of 5-[[4-[1-(furan-3-ylmethyl)indol-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoic acid?
The InChIKey is QFQZKRMOYRLZJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O4/c1-32-26-7-6-19(14-23(26)27(30)31)15-28-11-8-21(9-12-28)24-17-29(16-20-10-13-33-18-20)25-5-3-2-4-22(24)25/h2-7,10,13-14,17-18,21H,8-9,11-12,15-16H2,1H3,(H,30,31).
What are the key properties of 5-[[4-[1-(furan-3-ylmethyl)indol-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoic acid?
5-[[4-[1-(furan-3-ylmethyl)indol-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoic acid has a molecular weight of 444.53 g/mol, XLogP of 5.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[1-(furan-3-ylmethyl)indol-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoic acid is sourced from PubChem (CID 10114407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).