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

C27H27N5O3 — CID 121403596

IUPAC2-(N-[1-[2-(2-methyl-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxylic acid
SMILESCc1[nH]c2ccccc2c1CC(=O)N1CCC(N(c2ccccc2)c2ncc(C(=O)O)cn2)CC1
InChIInChI=1S/C27H27N5O3/c1-18-23(22-9-5-6-10-24(22)30-18)15-25(33)31-13-11-21(12-14-31)32(20-7-3-2-4-8-20)27-28-16-19(17-29-27)26(34)35/h2-10,16-17,21,30H,11-15H2,1H3,(H,34,35)
InChIKeyYLGMUHCYPFQLIU-UHFFFAOYSA-N
MW469.55 g/mol
LogP4.34
Rot. Bonds6

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

2-(N-[1-[2-(2-methyl-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxylic acid (PubChem CID 121403596) has the molecular formula C27H27N5O3 and a molecular weight of 469.55 g/mol. Its IUPAC name is 2-(N-[1-[2-(2-methyl-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-(N-[1-[2-(2-methyl-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxylic acid
PubChem CID121403596
Molecular FormulaC27H27N5O3
Molecular Weight469.55 g/mol
Exact Mass469.21
IUPAC Name2-(N-[1-[2-(2-methyl-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxylic acid
SMILESCc1[nH]c2ccccc2c1CC(=O)N1CCC(N(c2ccccc2)c2ncc(C(=O)O)cn2)CC1
InChIInChI=1S/C27H27N5O3/c1-18-23(22-9-5-6-10-24(22)30-18)15-25(33)31-13-11-21(12-14-31)32(20-7-3-2-4-8-20)27-28-16-19(17-29-27)26(34)35/h2-10,16-17,21,30H,11-15H2,1H3,(H,34,35)
InChIKeyYLGMUHCYPFQLIU-UHFFFAOYSA-N
XLogP4.34
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.55
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(N-[1-[2-(2-methyl-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxylic acid?
The IUPAC name of 2-(N-[1-[2-(2-methyl-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxylic acid (CID 121403596) is 2-(N-[1-[2-(2-methyl-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-(N-[1-[2-(2-methyl-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-(N-[1-[2-(2-methyl-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxylic acid is Cc1[nH]c2ccccc2c1CC(=O)N1CCC(N(c2ccccc2)c2ncc(C(=O)O)cn2)CC1.
What is the InChIKey of 2-(N-[1-[2-(2-methyl-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxylic acid?
The InChIKey is YLGMUHCYPFQLIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O3/c1-18-23(22-9-5-6-10-24(22)30-18)15-25(33)31-13-11-21(12-14-31)32(20-7-3-2-4-8-20)27-28-16-19(17-29-27)26(34)35/h2-10,16-17,21,30H,11-15H2,1H3,(H,34,35).
What are the key properties of 2-(N-[1-[2-(2-methyl-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxylic acid?
2-(N-[1-[2-(2-methyl-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxylic acid has a molecular weight of 469.55 g/mol, XLogP of 4.34, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-[1-[2-(2-methyl-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 121403596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).