5-[(2S,4R)-4-ethynyl-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]pyridine-2-carboxylic acid

C24H25N3O3 — CID 174348614

IUPAC5-[(2S,4R)-4-ethynyl-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]pyridine-2-carboxylic acid
SMILESC#C[C@@H]1CCN(Cc2c(OC)cc(C)c3[nH]ccc23)[C@H](c2ccc(C(=O)O)nc2)C1
InChIInChI=1S/C24H25N3O3/c1-4-16-8-10-27(21(12-16)17-5-6-20(24(28)29)26-13-17)14-19-18-7-9-25-23(18)15(2)11-22(19)30-3/h1,5-7,9,11,13,16,21,25H,8,10,12,14H2,2-3H3,(H,28,29)/t16-,21+/m1/s1
InChIKeyUWXSFPZGGAEJQW-IERDGZPVSA-N
MW403.48 g/mol
LogP4.16
Rot. Bonds5

About 5-[(2S,4R)-4-ethynyl-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]pyridine-2-carboxylic acid

5-[(2S,4R)-4-ethynyl-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]pyridine-2-carboxylic acid (PubChem CID 174348614) has the molecular formula C24H25N3O3 and a molecular weight of 403.48 g/mol. Its IUPAC name is 5-[(2S,4R)-4-ethynyl-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[(2S,4R)-4-ethynyl-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]pyridine-2-carboxylic acid
PubChem CID174348614
Molecular FormulaC24H25N3O3
Molecular Weight403.48 g/mol
Exact Mass403.19
IUPAC Name5-[(2S,4R)-4-ethynyl-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]pyridine-2-carboxylic acid
SMILESC#C[C@@H]1CCN(Cc2c(OC)cc(C)c3[nH]ccc23)[C@H](c2ccc(C(=O)O)nc2)C1
InChIInChI=1S/C24H25N3O3/c1-4-16-8-10-27(21(12-16)17-5-6-20(24(28)29)26-13-17)14-19-18-7-9-25-23(18)15(2)11-22(19)30-3/h1,5-7,9,11,13,16,21,25H,8,10,12,14H2,2-3H3,(H,28,29)/t16-,21+/m1/s1
InChIKeyUWXSFPZGGAEJQW-IERDGZPVSA-N
XLogP4.16
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(2S,4R)-4-ethynyl-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]pyridine-2-carboxylic acid?
The IUPAC name of 5-[(2S,4R)-4-ethynyl-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]pyridine-2-carboxylic acid (CID 174348614) is 5-[(2S,4R)-4-ethynyl-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[(2S,4R)-4-ethynyl-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[(2S,4R)-4-ethynyl-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]pyridine-2-carboxylic acid is C#C[C@@H]1CCN(Cc2c(OC)cc(C)c3[nH]ccc23)[C@H](c2ccc(C(=O)O)nc2)C1.
What is the InChIKey of 5-[(2S,4R)-4-ethynyl-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]pyridine-2-carboxylic acid?
The InChIKey is UWXSFPZGGAEJQW-IERDGZPVSA-N. The full InChI is InChI=1S/C24H25N3O3/c1-4-16-8-10-27(21(12-16)17-5-6-20(24(28)29)26-13-17)14-19-18-7-9-25-23(18)15(2)11-22(19)30-3/h1,5-7,9,11,13,16,21,25H,8,10,12,14H2,2-3H3,(H,28,29)/t16-,21+/m1/s1.
What are the key properties of 5-[(2S,4R)-4-ethynyl-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]pyridine-2-carboxylic acid?
5-[(2S,4R)-4-ethynyl-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]pyridine-2-carboxylic acid has a molecular weight of 403.48 g/mol, XLogP of 4.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S,4R)-4-ethynyl-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 174348614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).