5-chloro-3-[1-[3-(1H-pyrazol-4-yl)propyl]piperidin-4-yl]-1H-indole;oxalic acid

C21H25ClN4O4 — CID 67758980

IUPAC5-chloro-3-[1-[3-(1H-pyrazol-4-yl)propyl]piperidin-4-yl]-1H-indole;oxalic acid
SMILESClc1ccc2[nH]cc(C3CCN(CCCc4cn[nH]c4)CC3)c2c1.O=C(O)C(=O)O
InChIInChI=1S/C19H23ClN4.C2H2O4/c20-16-3-4-19-17(10-16)18(13-21-19)15-5-8-24(9-6-15)7-1-2-14-11-22-23-12-14;3-1(4)2(5)6/h3-4,10-13,15,21H,1-2,5-9H2,(H,22,23);(H,3,4)(H,5,6)
InChIKeyMLXZLQAQNOJLAN-UHFFFAOYSA-N
MW432.91 g/mol
LogP3.51
Rot. Bonds5

About 5-chloro-3-[1-[3-(1H-pyrazol-4-yl)propyl]piperidin-4-yl]-1H-indole;oxalic acid

5-chloro-3-[1-[3-(1H-pyrazol-4-yl)propyl]piperidin-4-yl]-1H-indole;oxalic acid (PubChem CID 67758980) has the molecular formula C21H25ClN4O4 and a molecular weight of 432.91 g/mol. Its IUPAC name is 5-chloro-3-[1-[3-(1H-pyrazol-4-yl)propyl]piperidin-4-yl]-1H-indole;oxalic acid.

Molecular Properties

Compound Name5-chloro-3-[1-[3-(1H-pyrazol-4-yl)propyl]piperidin-4-yl]-1H-indole;oxalic acid
PubChem CID67758980
Molecular FormulaC21H25ClN4O4
Molecular Weight432.91 g/mol
Exact Mass432.16
IUPAC Name5-chloro-3-[1-[3-(1H-pyrazol-4-yl)propyl]piperidin-4-yl]-1H-indole;oxalic acid
SMILESClc1ccc2[nH]cc(C3CCN(CCCc4cn[nH]c4)CC3)c2c1.O=C(O)C(=O)O
InChIInChI=1S/C19H23ClN4.C2H2O4/c20-16-3-4-19-17(10-16)18(13-21-19)15-5-8-24(9-6-15)7-1-2-14-11-22-23-12-14;3-1(4)2(5)6/h3-4,10-13,15,21H,1-2,5-9H2,(H,22,23);(H,3,4)(H,5,6)
InChIKeyMLXZLQAQNOJLAN-UHFFFAOYSA-N
XLogP3.51
TPSA122.31 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.91
LogP ≤ 53.51
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 5-chloro-3-[1-[3-(1H-pyrazol-4-yl)propyl]piperidin-4-yl]-1H-indole;oxalic acid?
The IUPAC name of 5-chloro-3-[1-[3-(1H-pyrazol-4-yl)propyl]piperidin-4-yl]-1H-indole;oxalic acid (CID 67758980) is 5-chloro-3-[1-[3-(1H-pyrazol-4-yl)propyl]piperidin-4-yl]-1H-indole;oxalic acid.
What is the SMILES notation for 5-chloro-3-[1-[3-(1H-pyrazol-4-yl)propyl]piperidin-4-yl]-1H-indole;oxalic acid?
The canonical SMILES for 5-chloro-3-[1-[3-(1H-pyrazol-4-yl)propyl]piperidin-4-yl]-1H-indole;oxalic acid is Clc1ccc2[nH]cc(C3CCN(CCCc4cn[nH]c4)CC3)c2c1.O=C(O)C(=O)O.
What is the InChIKey of 5-chloro-3-[1-[3-(1H-pyrazol-4-yl)propyl]piperidin-4-yl]-1H-indole;oxalic acid?
The InChIKey is MLXZLQAQNOJLAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN4.C2H2O4/c20-16-3-4-19-17(10-16)18(13-21-19)15-5-8-24(9-6-15)7-1-2-14-11-22-23-12-14;3-1(4)2(5)6/h3-4,10-13,15,21H,1-2,5-9H2,(H,22,23);(H,3,4)(H,5,6).
What are the key properties of 5-chloro-3-[1-[3-(1H-pyrazol-4-yl)propyl]piperidin-4-yl]-1H-indole;oxalic acid?
5-chloro-3-[1-[3-(1H-pyrazol-4-yl)propyl]piperidin-4-yl]-1H-indole;oxalic acid has a molecular weight of 432.91 g/mol, XLogP of 3.51, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[1-[3-(1H-pyrazol-4-yl)propyl]piperidin-4-yl]-1H-indole;oxalic acid is sourced from PubChem (CID 67758980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).