2-[1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]indol-6-yl]-N-(pyridin-2-ylmethyl)acetamide;oxalic acid

C31H33FN4O5 — CID 22038162

IUPAC2-[1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]indol-6-yl]-N-(pyridin-2-ylmethyl)acetamide;oxalic acid
SMILESO=C(Cc1ccc2ccn(C3CCN(CCc4ccc(F)cc4)CC3)c2c1)NCc1ccccn1.O=C(O)C(=O)O
InChIInChI=1S/C29H31FN4O.C2H2O4/c30-25-8-5-22(6-9-25)10-15-33-16-12-27(13-17-33)34-18-11-24-7-4-23(19-28(24)34)20-29(35)32-21-26-3-1-2-14-31-26;3-1(4)2(5)6/h1-9,11,14,18-19,27H,10,12-13,15-17,20-21H2,(H,32,35);(H,3,4)(H,5,6)
InChIKeyWSXCZXXQJOYJMT-UHFFFAOYSA-N
MW560.63 g/mol
LogP4.07
Rot. Bonds8

About 2-[1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]indol-6-yl]-N-(pyridin-2-ylmethyl)acetamide;oxalic acid

2-[1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]indol-6-yl]-N-(pyridin-2-ylmethyl)acetamide;oxalic acid (PubChem CID 22038162) has the molecular formula C31H33FN4O5 and a molecular weight of 560.63 g/mol. Its IUPAC name is 2-[1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]indol-6-yl]-N-(pyridin-2-ylmethyl)acetamide;oxalic acid.

Molecular Properties

Compound Name2-[1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]indol-6-yl]-N-(pyridin-2-ylmethyl)acetamide;oxalic acid
PubChem CID22038162
Molecular FormulaC31H33FN4O5
Molecular Weight560.63 g/mol
Exact Mass560.24
IUPAC Name2-[1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]indol-6-yl]-N-(pyridin-2-ylmethyl)acetamide;oxalic acid
SMILESO=C(Cc1ccc2ccn(C3CCN(CCc4ccc(F)cc4)CC3)c2c1)NCc1ccccn1.O=C(O)C(=O)O
InChIInChI=1S/C29H31FN4O.C2H2O4/c30-25-8-5-22(6-9-25)10-15-33-16-12-27(13-17-33)34-18-11-24-7-4-23(19-28(24)34)20-29(35)32-21-26-3-1-2-14-31-26;3-1(4)2(5)6/h1-9,11,14,18-19,27H,10,12-13,15-17,20-21H2,(H,32,35);(H,3,4)(H,5,6)
InChIKeyWSXCZXXQJOYJMT-UHFFFAOYSA-N
XLogP4.07
TPSA124.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.63
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 2-[1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]indol-6-yl]-N-(pyridin-2-ylmethyl)acetamide;oxalic acid?
The IUPAC name of 2-[1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]indol-6-yl]-N-(pyridin-2-ylmethyl)acetamide;oxalic acid (CID 22038162) is 2-[1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]indol-6-yl]-N-(pyridin-2-ylmethyl)acetamide;oxalic acid.
What is the SMILES notation for 2-[1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]indol-6-yl]-N-(pyridin-2-ylmethyl)acetamide;oxalic acid?
The canonical SMILES for 2-[1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]indol-6-yl]-N-(pyridin-2-ylmethyl)acetamide;oxalic acid is O=C(Cc1ccc2ccn(C3CCN(CCc4ccc(F)cc4)CC3)c2c1)NCc1ccccn1.O=C(O)C(=O)O.
What is the InChIKey of 2-[1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]indol-6-yl]-N-(pyridin-2-ylmethyl)acetamide;oxalic acid?
The InChIKey is WSXCZXXQJOYJMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN4O.C2H2O4/c30-25-8-5-22(6-9-25)10-15-33-16-12-27(13-17-33)34-18-11-24-7-4-23(19-28(24)34)20-29(35)32-21-26-3-1-2-14-31-26;3-1(4)2(5)6/h1-9,11,14,18-19,27H,10,12-13,15-17,20-21H2,(H,32,35);(H,3,4)(H,5,6).
What are the key properties of 2-[1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]indol-6-yl]-N-(pyridin-2-ylmethyl)acetamide;oxalic acid?
2-[1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]indol-6-yl]-N-(pyridin-2-ylmethyl)acetamide;oxalic acid has a molecular weight of 560.63 g/mol, XLogP of 4.07, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]indol-6-yl]-N-(pyridin-2-ylmethyl)acetamide;oxalic acid is sourced from PubChem (CID 22038162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).