2-[4-[3-(2-methyl-1H-indol-3-yl)propyl]piperidin-1-yl]pyrimidine-5-carboxylic acid

C22H26N4O2 — CID 58296397

IUPAC2-[4-[3-(2-methyl-1H-indol-3-yl)propyl]piperidin-1-yl]pyrimidine-5-carboxylic acid
SMILESCc1[nH]c2ccccc2c1CCCC1CCN(c2ncc(C(=O)O)cn2)CC1
InChIInChI=1S/C22H26N4O2/c1-15-18(19-6-2-3-8-20(19)25-15)7-4-5-16-9-11-26(12-10-16)22-23-13-17(14-24-22)21(27)28/h2-3,6,8,13-14,16,25H,4-5,7,9-12H2,1H3,(H,27,28)
InChIKeyPACUUPVMGZUETE-UHFFFAOYSA-N
MW378.48 g/mol
LogP4.20
Rot. Bonds6

About 2-[4-[3-(2-methyl-1H-indol-3-yl)propyl]piperidin-1-yl]pyrimidine-5-carboxylic acid

2-[4-[3-(2-methyl-1H-indol-3-yl)propyl]piperidin-1-yl]pyrimidine-5-carboxylic acid (PubChem CID 58296397) has the molecular formula C22H26N4O2 and a molecular weight of 378.48 g/mol. Its IUPAC name is 2-[4-[3-(2-methyl-1H-indol-3-yl)propyl]piperidin-1-yl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-[3-(2-methyl-1H-indol-3-yl)propyl]piperidin-1-yl]pyrimidine-5-carboxylic acid
PubChem CID58296397
Molecular FormulaC22H26N4O2
Molecular Weight378.48 g/mol
Exact Mass378.21
IUPAC Name2-[4-[3-(2-methyl-1H-indol-3-yl)propyl]piperidin-1-yl]pyrimidine-5-carboxylic acid
SMILESCc1[nH]c2ccccc2c1CCCC1CCN(c2ncc(C(=O)O)cn2)CC1
InChIInChI=1S/C22H26N4O2/c1-15-18(19-6-2-3-8-20(19)25-15)7-4-5-16-9-11-26(12-10-16)22-23-13-17(14-24-22)21(27)28/h2-3,6,8,13-14,16,25H,4-5,7,9-12H2,1H3,(H,27,28)
InChIKeyPACUUPVMGZUETE-UHFFFAOYSA-N
XLogP4.20
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(2-methyl-1H-indol-3-yl)propyl]piperidin-1-yl]pyrimidine-5-carboxylic acid?
The IUPAC name of 2-[4-[3-(2-methyl-1H-indol-3-yl)propyl]piperidin-1-yl]pyrimidine-5-carboxylic acid (CID 58296397) is 2-[4-[3-(2-methyl-1H-indol-3-yl)propyl]piperidin-1-yl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[4-[3-(2-methyl-1H-indol-3-yl)propyl]piperidin-1-yl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[4-[3-(2-methyl-1H-indol-3-yl)propyl]piperidin-1-yl]pyrimidine-5-carboxylic acid is Cc1[nH]c2ccccc2c1CCCC1CCN(c2ncc(C(=O)O)cn2)CC1.
What is the InChIKey of 2-[4-[3-(2-methyl-1H-indol-3-yl)propyl]piperidin-1-yl]pyrimidine-5-carboxylic acid?
The InChIKey is PACUUPVMGZUETE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2/c1-15-18(19-6-2-3-8-20(19)25-15)7-4-5-16-9-11-26(12-10-16)22-23-13-17(14-24-22)21(27)28/h2-3,6,8,13-14,16,25H,4-5,7,9-12H2,1H3,(H,27,28).
What are the key properties of 2-[4-[3-(2-methyl-1H-indol-3-yl)propyl]piperidin-1-yl]pyrimidine-5-carboxylic acid?
2-[4-[3-(2-methyl-1H-indol-3-yl)propyl]piperidin-1-yl]pyrimidine-5-carboxylic acid has a molecular weight of 378.48 g/mol, XLogP of 4.20, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(2-methyl-1H-indol-3-yl)propyl]piperidin-1-yl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 58296397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).