6-[4-[[3-(1-methylindol-3-yl)pyrrolidin-1-yl]methyl]piperidin-1-yl]pyridine-3-carboxylic acid

C25H30N4O2 — CID 59556299

IUPAC6-[4-[[3-(1-methylindol-3-yl)pyrrolidin-1-yl]methyl]piperidin-1-yl]pyridine-3-carboxylic acid
SMILESCn1cc(C2CCN(CC3CCN(c4ccc(C(=O)O)cn4)CC3)C2)c2ccccc21
InChIInChI=1S/C25H30N4O2/c1-27-17-22(21-4-2-3-5-23(21)27)20-10-11-28(16-20)15-18-8-12-29(13-9-18)24-7-6-19(14-26-24)25(30)31/h2-7,14,17-18,20H,8-13,15-16H2,1H3,(H,30,31)
InChIKeyNWJXAFKQDVGRQK-UHFFFAOYSA-N
MW418.54 g/mol
LogP3.98
Rot. Bonds5

About 6-[4-[[3-(1-methylindol-3-yl)pyrrolidin-1-yl]methyl]piperidin-1-yl]pyridine-3-carboxylic acid

6-[4-[[3-(1-methylindol-3-yl)pyrrolidin-1-yl]methyl]piperidin-1-yl]pyridine-3-carboxylic acid (PubChem CID 59556299) has the molecular formula C25H30N4O2 and a molecular weight of 418.54 g/mol. Its IUPAC name is 6-[4-[[3-(1-methylindol-3-yl)pyrrolidin-1-yl]methyl]piperidin-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[4-[[3-(1-methylindol-3-yl)pyrrolidin-1-yl]methyl]piperidin-1-yl]pyridine-3-carboxylic acid
PubChem CID59556299
Molecular FormulaC25H30N4O2
Molecular Weight418.54 g/mol
Exact Mass418.24
IUPAC Name6-[4-[[3-(1-methylindol-3-yl)pyrrolidin-1-yl]methyl]piperidin-1-yl]pyridine-3-carboxylic acid
SMILESCn1cc(C2CCN(CC3CCN(c4ccc(C(=O)O)cn4)CC3)C2)c2ccccc21
InChIInChI=1S/C25H30N4O2/c1-27-17-22(21-4-2-3-5-23(21)27)20-10-11-28(16-20)15-18-8-12-29(13-9-18)24-7-6-19(14-26-24)25(30)31/h2-7,14,17-18,20H,8-13,15-16H2,1H3,(H,30,31)
InChIKeyNWJXAFKQDVGRQK-UHFFFAOYSA-N
XLogP3.98
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[[3-(1-methylindol-3-yl)pyrrolidin-1-yl]methyl]piperidin-1-yl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[4-[[3-(1-methylindol-3-yl)pyrrolidin-1-yl]methyl]piperidin-1-yl]pyridine-3-carboxylic acid (CID 59556299) is 6-[4-[[3-(1-methylindol-3-yl)pyrrolidin-1-yl]methyl]piperidin-1-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[4-[[3-(1-methylindol-3-yl)pyrrolidin-1-yl]methyl]piperidin-1-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[4-[[3-(1-methylindol-3-yl)pyrrolidin-1-yl]methyl]piperidin-1-yl]pyridine-3-carboxylic acid is Cn1cc(C2CCN(CC3CCN(c4ccc(C(=O)O)cn4)CC3)C2)c2ccccc21.
What is the InChIKey of 6-[4-[[3-(1-methylindol-3-yl)pyrrolidin-1-yl]methyl]piperidin-1-yl]pyridine-3-carboxylic acid?
The InChIKey is NWJXAFKQDVGRQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O2/c1-27-17-22(21-4-2-3-5-23(21)27)20-10-11-28(16-20)15-18-8-12-29(13-9-18)24-7-6-19(14-26-24)25(30)31/h2-7,14,17-18,20H,8-13,15-16H2,1H3,(H,30,31).
What are the key properties of 6-[4-[[3-(1-methylindol-3-yl)pyrrolidin-1-yl]methyl]piperidin-1-yl]pyridine-3-carboxylic acid?
6-[4-[[3-(1-methylindol-3-yl)pyrrolidin-1-yl]methyl]piperidin-1-yl]pyridine-3-carboxylic acid has a molecular weight of 418.54 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[3-(1-methylindol-3-yl)pyrrolidin-1-yl]methyl]piperidin-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 59556299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).