2-methoxy-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid

C24H28N2O4 — CID 90466449

IUPAC2-methoxy-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
SMILESCOc1cc(C2CCCCN2Cc2c(OC)cc(C)c3[nH]ccc23)ccc1C(=O)O
InChIInChI=1S/C24H28N2O4/c1-15-12-21(29-2)19(17-9-10-25-23(15)17)14-26-11-5-4-6-20(26)16-7-8-18(24(27)28)22(13-16)30-3/h7-10,12-13,20,25H,4-6,11,14H2,1-3H3,(H,27,28)
InChIKeyQDFYINAAIJVFKL-UHFFFAOYSA-N
MW408.50 g/mol
LogP4.92
Rot. Bonds6

About 2-methoxy-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid

2-methoxy-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid (PubChem CID 90466449) has the molecular formula C24H28N2O4 and a molecular weight of 408.50 g/mol. Its IUPAC name is 2-methoxy-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid.

Molecular Properties

Compound Name2-methoxy-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
PubChem CID90466449
Molecular FormulaC24H28N2O4
Molecular Weight408.50 g/mol
Exact Mass408.20
IUPAC Name2-methoxy-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
SMILESCOc1cc(C2CCCCN2Cc2c(OC)cc(C)c3[nH]ccc23)ccc1C(=O)O
InChIInChI=1S/C24H28N2O4/c1-15-12-21(29-2)19(17-9-10-25-23(15)17)14-26-11-5-4-6-20(26)16-7-8-18(24(27)28)22(13-16)30-3/h7-10,12-13,20,25H,4-6,11,14H2,1-3H3,(H,27,28)
InChIKeyQDFYINAAIJVFKL-UHFFFAOYSA-N
XLogP4.92
TPSA74.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid?
The IUPAC name of 2-methoxy-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid (CID 90466449) is 2-methoxy-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid.
What is the SMILES notation for 2-methoxy-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid?
The canonical SMILES for 2-methoxy-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid is COc1cc(C2CCCCN2Cc2c(OC)cc(C)c3[nH]ccc23)ccc1C(=O)O.
What is the InChIKey of 2-methoxy-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid?
The InChIKey is QDFYINAAIJVFKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O4/c1-15-12-21(29-2)19(17-9-10-25-23(15)17)14-26-11-5-4-6-20(26)16-7-8-18(24(27)28)22(13-16)30-3/h7-10,12-13,20,25H,4-6,11,14H2,1-3H3,(H,27,28).
What are the key properties of 2-methoxy-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid?
2-methoxy-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid has a molecular weight of 408.50 g/mol, XLogP of 4.92, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid is sourced from PubChem (CID 90466449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).