7-ethyl-3-[1-[2-(5-methyl-1H-pyrazol-3-yl)ethyl]piperidin-4-yl]-1H-indole;oxalic acid

C23H30N4O4 — CID 67674460

IUPAC7-ethyl-3-[1-[2-(5-methyl-1H-pyrazol-3-yl)ethyl]piperidin-4-yl]-1H-indole;oxalic acid
SMILESCCc1cccc2c(C3CCN(CCc4cc(C)[nH]n4)CC3)c[nH]c12.O=C(O)C(=O)O
InChIInChI=1S/C21H28N4.C2H2O4/c1-3-16-5-4-6-19-20(14-22-21(16)19)17-7-10-25(11-8-17)12-9-18-13-15(2)23-24-18;3-1(4)2(5)6/h4-6,13-14,17,22H,3,7-12H2,1-2H3,(H,23,24);(H,3,4)(H,5,6)
InChIKeyPTCAXKDSIZWVLM-UHFFFAOYSA-N
MW426.52 g/mol
LogP3.34
Rot. Bonds5

About 7-ethyl-3-[1-[2-(5-methyl-1H-pyrazol-3-yl)ethyl]piperidin-4-yl]-1H-indole;oxalic acid

7-ethyl-3-[1-[2-(5-methyl-1H-pyrazol-3-yl)ethyl]piperidin-4-yl]-1H-indole;oxalic acid (PubChem CID 67674460) has the molecular formula C23H30N4O4 and a molecular weight of 426.52 g/mol. Its IUPAC name is 7-ethyl-3-[1-[2-(5-methyl-1H-pyrazol-3-yl)ethyl]piperidin-4-yl]-1H-indole;oxalic acid.

Molecular Properties

Compound Name7-ethyl-3-[1-[2-(5-methyl-1H-pyrazol-3-yl)ethyl]piperidin-4-yl]-1H-indole;oxalic acid
PubChem CID67674460
Molecular FormulaC23H30N4O4
Molecular Weight426.52 g/mol
Exact Mass426.23
IUPAC Name7-ethyl-3-[1-[2-(5-methyl-1H-pyrazol-3-yl)ethyl]piperidin-4-yl]-1H-indole;oxalic acid
SMILESCCc1cccc2c(C3CCN(CCc4cc(C)[nH]n4)CC3)c[nH]c12.O=C(O)C(=O)O
InChIInChI=1S/C21H28N4.C2H2O4/c1-3-16-5-4-6-19-20(14-22-21(16)19)17-7-10-25(11-8-17)12-9-18-13-15(2)23-24-18;3-1(4)2(5)6/h4-6,13-14,17,22H,3,7-12H2,1-2H3,(H,23,24);(H,3,4)(H,5,6)
InChIKeyPTCAXKDSIZWVLM-UHFFFAOYSA-N
XLogP3.34
TPSA122.31 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 53.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-ethyl-3-[1-[2-(5-methyl-1H-pyrazol-3-yl)ethyl]piperidin-4-yl]-1H-indole;oxalic acid?
The IUPAC name of 7-ethyl-3-[1-[2-(5-methyl-1H-pyrazol-3-yl)ethyl]piperidin-4-yl]-1H-indole;oxalic acid (CID 67674460) is 7-ethyl-3-[1-[2-(5-methyl-1H-pyrazol-3-yl)ethyl]piperidin-4-yl]-1H-indole;oxalic acid.
What is the SMILES notation for 7-ethyl-3-[1-[2-(5-methyl-1H-pyrazol-3-yl)ethyl]piperidin-4-yl]-1H-indole;oxalic acid?
The canonical SMILES for 7-ethyl-3-[1-[2-(5-methyl-1H-pyrazol-3-yl)ethyl]piperidin-4-yl]-1H-indole;oxalic acid is CCc1cccc2c(C3CCN(CCc4cc(C)[nH]n4)CC3)c[nH]c12.O=C(O)C(=O)O.
What is the InChIKey of 7-ethyl-3-[1-[2-(5-methyl-1H-pyrazol-3-yl)ethyl]piperidin-4-yl]-1H-indole;oxalic acid?
The InChIKey is PTCAXKDSIZWVLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4.C2H2O4/c1-3-16-5-4-6-19-20(14-22-21(16)19)17-7-10-25(11-8-17)12-9-18-13-15(2)23-24-18;3-1(4)2(5)6/h4-6,13-14,17,22H,3,7-12H2,1-2H3,(H,23,24);(H,3,4)(H,5,6).
What are the key properties of 7-ethyl-3-[1-[2-(5-methyl-1H-pyrazol-3-yl)ethyl]piperidin-4-yl]-1H-indole;oxalic acid?
7-ethyl-3-[1-[2-(5-methyl-1H-pyrazol-3-yl)ethyl]piperidin-4-yl]-1H-indole;oxalic acid has a molecular weight of 426.52 g/mol, XLogP of 3.34, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-3-[1-[2-(5-methyl-1H-pyrazol-3-yl)ethyl]piperidin-4-yl]-1H-indole;oxalic acid is sourced from PubChem (CID 67674460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).