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

C25H30N2O4 — CID 141439637

IUPAC2-[4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
SMILESCCOC1CCN(Cc2c(OC)cc(C)c3[nH]ccc23)C(c2ccccc2C(=O)O)C1
InChIInChI=1S/C25H30N2O4/c1-4-31-17-10-12-27(22(14-17)18-7-5-6-8-20(18)25(28)29)15-21-19-9-11-26-24(19)16(2)13-23(21)30-3/h5-9,11,13,17,22,26H,4,10,12,14-15H2,1-3H3,(H,28,29)
InChIKeyILKBLZXBYIJHIL-UHFFFAOYSA-N
MW422.53 g/mol
LogP4.93
Rot. Bonds7

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

2-[4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid (PubChem CID 141439637) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is 2-[4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid.

Molecular Properties

Compound Name2-[4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
PubChem CID141439637
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Name2-[4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
SMILESCCOC1CCN(Cc2c(OC)cc(C)c3[nH]ccc23)C(c2ccccc2C(=O)O)C1
InChIInChI=1S/C25H30N2O4/c1-4-31-17-10-12-27(22(14-17)18-7-5-6-8-20(18)25(28)29)15-21-19-9-11-26-24(19)16(2)13-23(21)30-3/h5-9,11,13,17,22,26H,4,10,12,14-15H2,1-3H3,(H,28,29)
InChIKeyILKBLZXBYIJHIL-UHFFFAOYSA-N
XLogP4.93
TPSA74.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

4-[(2S)-4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid;hydrochloride
CID 174060312
2-[(2S,4R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(sulfamoylamino)piperidin-2-yl]benzoic acid
CID 170783357
4-[(2S,4S)-4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]-N-methylsulfonylbenzamide
CID 90467619
4-[(2R,4R)-4-(cyclopropylmethoxy)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
CID 166158592
4-[(2R,4S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(2,2,2-trifluoroethoxy)piperidin-2-yl]benzoic acid
CID 166158344
4-[4-[(2S)-4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfinic acid
CID 176667572
2-[(1R,2R,5S)-5-ethoxy-2-[(5-methoxy-7-methyl-1H-indol-4-yl)oxy]cyclohexyl]benzoic acid
CID 178067283
6-[(2S,4S)-4-(cyclopropylmethoxy)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]-2-oxo-1H-pyridine-3-carboxylic acid
CID 169049757
4-[(2S,4S)-1-[[7-(difluoromethyl)-5-methoxy-1H-indol-4-yl]methyl]-4-ethoxypiperidin-2-yl]benzoic acid
CID 169049875
4-[(2R,4R)-4-cyclobutyloxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
CID 166158269
methane;4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid;4-[(2S,4R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
CID 158654570
4-[(2R,4S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(oxetan-3-yloxy)piperidin-2-yl]benzoic acid
CID 166158356

Frequently Asked Questions

What is the IUPAC name of 2-[4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid?
The IUPAC name of 2-[4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid (CID 141439637) is 2-[4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid.
What is the SMILES notation for 2-[4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid?
The canonical SMILES for 2-[4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid is CCOC1CCN(Cc2c(OC)cc(C)c3[nH]ccc23)C(c2ccccc2C(=O)O)C1.
What is the InChIKey of 2-[4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid?
The InChIKey is ILKBLZXBYIJHIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-4-31-17-10-12-27(22(14-17)18-7-5-6-8-20(18)25(28)29)15-21-19-9-11-26-24(19)16(2)13-23(21)30-3/h5-9,11,13,17,22,26H,4,10,12,14-15H2,1-3H3,(H,28,29).
What are the key properties of 2-[4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid?
2-[4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid has a molecular weight of 422.53 g/mol, XLogP of 4.93, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid is sourced from PubChem (CID 141439637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).