5-[1-[(5-cyclopropyl-7-methyl-1H-indol-4-yl)methyl]-4-methoxypiperidin-2-yl]pyridine-2-carboxylic acid

C25H29N3O3 — CID 90468041

IUPAC5-[1-[(5-cyclopropyl-7-methyl-1H-indol-4-yl)methyl]-4-methoxypiperidin-2-yl]pyridine-2-carboxylic acid
SMILESCOC1CCN(Cc2c(C3CC3)cc(C)c3[nH]ccc23)C(c2ccc(C(=O)O)nc2)C1
InChIInChI=1S/C25H29N3O3/c1-15-11-20(16-3-4-16)21(19-7-9-26-24(15)19)14-28-10-8-18(31-2)12-23(28)17-5-6-22(25(29)30)27-13-17/h5-7,9,11,13,16,18,23,26H,3-4,8,10,12,14H2,1-2H3,(H,29,30)
InChIKeyLLFJQBNRYWKMTC-UHFFFAOYSA-N
MW419.53 g/mol
LogP4.80
Rot. Bonds6

About 5-[1-[(5-cyclopropyl-7-methyl-1H-indol-4-yl)methyl]-4-methoxypiperidin-2-yl]pyridine-2-carboxylic acid

5-[1-[(5-cyclopropyl-7-methyl-1H-indol-4-yl)methyl]-4-methoxypiperidin-2-yl]pyridine-2-carboxylic acid (PubChem CID 90468041) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is 5-[1-[(5-cyclopropyl-7-methyl-1H-indol-4-yl)methyl]-4-methoxypiperidin-2-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[1-[(5-cyclopropyl-7-methyl-1H-indol-4-yl)methyl]-4-methoxypiperidin-2-yl]pyridine-2-carboxylic acid
PubChem CID90468041
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Name5-[1-[(5-cyclopropyl-7-methyl-1H-indol-4-yl)methyl]-4-methoxypiperidin-2-yl]pyridine-2-carboxylic acid
SMILESCOC1CCN(Cc2c(C3CC3)cc(C)c3[nH]ccc23)C(c2ccc(C(=O)O)nc2)C1
InChIInChI=1S/C25H29N3O3/c1-15-11-20(16-3-4-16)21(19-7-9-26-24(15)19)14-28-10-8-18(31-2)12-23(28)17-5-6-22(25(29)30)27-13-17/h5-7,9,11,13,16,18,23,26H,3-4,8,10,12,14H2,1-2H3,(H,29,30)
InChIKeyLLFJQBNRYWKMTC-UHFFFAOYSA-N
XLogP4.80
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[(5-cyclopropyl-7-methyl-1H-indol-4-yl)methyl]-4-methoxypiperidin-2-yl]pyridine-2-carboxylic acid?
The IUPAC name of 5-[1-[(5-cyclopropyl-7-methyl-1H-indol-4-yl)methyl]-4-methoxypiperidin-2-yl]pyridine-2-carboxylic acid (CID 90468041) is 5-[1-[(5-cyclopropyl-7-methyl-1H-indol-4-yl)methyl]-4-methoxypiperidin-2-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[1-[(5-cyclopropyl-7-methyl-1H-indol-4-yl)methyl]-4-methoxypiperidin-2-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[1-[(5-cyclopropyl-7-methyl-1H-indol-4-yl)methyl]-4-methoxypiperidin-2-yl]pyridine-2-carboxylic acid is COC1CCN(Cc2c(C3CC3)cc(C)c3[nH]ccc23)C(c2ccc(C(=O)O)nc2)C1.
What is the InChIKey of 5-[1-[(5-cyclopropyl-7-methyl-1H-indol-4-yl)methyl]-4-methoxypiperidin-2-yl]pyridine-2-carboxylic acid?
The InChIKey is LLFJQBNRYWKMTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-15-11-20(16-3-4-16)21(19-7-9-26-24(15)19)14-28-10-8-18(31-2)12-23(28)17-5-6-22(25(29)30)27-13-17/h5-7,9,11,13,16,18,23,26H,3-4,8,10,12,14H2,1-2H3,(H,29,30).
What are the key properties of 5-[1-[(5-cyclopropyl-7-methyl-1H-indol-4-yl)methyl]-4-methoxypiperidin-2-yl]pyridine-2-carboxylic acid?
5-[1-[(5-cyclopropyl-7-methyl-1H-indol-4-yl)methyl]-4-methoxypiperidin-2-yl]pyridine-2-carboxylic acid has a molecular weight of 419.53 g/mol, XLogP of 4.80, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(5-cyclopropyl-7-methyl-1H-indol-4-yl)methyl]-4-methoxypiperidin-2-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 90468041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).