6-chloro-3-[1-[2-(1-methylpyrazol-4-yl)ethyl]piperidin-4-yl]-1H-indole;oxalic acid

C21H25ClN4O4 — CID 18797441

IUPAC6-chloro-3-[1-[2-(1-methylpyrazol-4-yl)ethyl]piperidin-4-yl]-1H-indole;oxalic acid
SMILESCn1cc(CCN2CCC(c3c[nH]c4cc(Cl)ccc34)CC2)cn1.O=C(O)C(=O)O
InChIInChI=1S/C19H23ClN4.C2H2O4/c1-23-13-14(11-22-23)4-7-24-8-5-15(6-9-24)18-12-21-19-10-16(20)2-3-17(18)19;3-1(4)2(5)6/h2-3,10-13,15,21H,4-9H2,1H3;(H,3,4)(H,5,6)
InChIKeyJCRGXPQQTXGFKV-UHFFFAOYSA-N
MW432.91 g/mol
LogP3.13
Rot. Bonds4

About 6-chloro-3-[1-[2-(1-methylpyrazol-4-yl)ethyl]piperidin-4-yl]-1H-indole;oxalic acid

6-chloro-3-[1-[2-(1-methylpyrazol-4-yl)ethyl]piperidin-4-yl]-1H-indole;oxalic acid (PubChem CID 18797441) has the molecular formula C21H25ClN4O4 and a molecular weight of 432.91 g/mol. Its IUPAC name is 6-chloro-3-[1-[2-(1-methylpyrazol-4-yl)ethyl]piperidin-4-yl]-1H-indole;oxalic acid.

Molecular Properties

Compound Name6-chloro-3-[1-[2-(1-methylpyrazol-4-yl)ethyl]piperidin-4-yl]-1H-indole;oxalic acid
PubChem CID18797441
Molecular FormulaC21H25ClN4O4
Molecular Weight432.91 g/mol
Exact Mass432.16
IUPAC Name6-chloro-3-[1-[2-(1-methylpyrazol-4-yl)ethyl]piperidin-4-yl]-1H-indole;oxalic acid
SMILESCn1cc(CCN2CCC(c3c[nH]c4cc(Cl)ccc34)CC2)cn1.O=C(O)C(=O)O
InChIInChI=1S/C19H23ClN4.C2H2O4/c1-23-13-14(11-22-23)4-7-24-8-5-15(6-9-24)18-12-21-19-10-16(20)2-3-17(18)19;3-1(4)2(5)6/h2-3,10-13,15,21H,4-9H2,1H3;(H,3,4)(H,5,6)
InChIKeyJCRGXPQQTXGFKV-UHFFFAOYSA-N
XLogP3.13
TPSA111.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.91
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 6-chloro-3-[1-[2-(1-methylpyrazol-4-yl)ethyl]piperidin-4-yl]-1H-indole;oxalic acid?
The IUPAC name of 6-chloro-3-[1-[2-(1-methylpyrazol-4-yl)ethyl]piperidin-4-yl]-1H-indole;oxalic acid (CID 18797441) is 6-chloro-3-[1-[2-(1-methylpyrazol-4-yl)ethyl]piperidin-4-yl]-1H-indole;oxalic acid.
What is the SMILES notation for 6-chloro-3-[1-[2-(1-methylpyrazol-4-yl)ethyl]piperidin-4-yl]-1H-indole;oxalic acid?
The canonical SMILES for 6-chloro-3-[1-[2-(1-methylpyrazol-4-yl)ethyl]piperidin-4-yl]-1H-indole;oxalic acid is Cn1cc(CCN2CCC(c3c[nH]c4cc(Cl)ccc34)CC2)cn1.O=C(O)C(=O)O.
What is the InChIKey of 6-chloro-3-[1-[2-(1-methylpyrazol-4-yl)ethyl]piperidin-4-yl]-1H-indole;oxalic acid?
The InChIKey is JCRGXPQQTXGFKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN4.C2H2O4/c1-23-13-14(11-22-23)4-7-24-8-5-15(6-9-24)18-12-21-19-10-16(20)2-3-17(18)19;3-1(4)2(5)6/h2-3,10-13,15,21H,4-9H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 6-chloro-3-[1-[2-(1-methylpyrazol-4-yl)ethyl]piperidin-4-yl]-1H-indole;oxalic acid?
6-chloro-3-[1-[2-(1-methylpyrazol-4-yl)ethyl]piperidin-4-yl]-1H-indole;oxalic acid has a molecular weight of 432.91 g/mol, XLogP of 3.13, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[1-[2-(1-methylpyrazol-4-yl)ethyl]piperidin-4-yl]-1H-indole;oxalic acid is sourced from PubChem (CID 18797441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).