1-[(4-methylphenyl)methyl]-N-[4-oxo-5-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]cyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide

C32H33N5O2 — CID 162117078

About 1-[(4-methylphenyl)methyl]-N-[4-oxo-5-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]cyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide

1-[(4-methylphenyl)methyl]-N-[4-oxo-5-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]cyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide (PubChem CID 162117078) has the molecular formula C32H33N5O2 and a molecular weight of 519.65 g/mol. Its IUPAC name is 1-[(4-methylphenyl)methyl]-N-[4-oxo-5-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]cyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[(4-methylphenyl)methyl]-N-[4-oxo-5-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]cyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide
• PubChem CID: 162117078
• Molecular Formula: C32H33N5O2
• Molecular Weight: 519.65 g/mol
• Exact Mass: 519.26
• IUPAC Name: 1-[(4-methylphenyl)methyl]-N-[4-oxo-5-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]cyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide
• SMILES: Cc1ccc(Cn2cc(C(=O)NC3=CCC(=O)C(c4cc5cc(CN6CCCCC6)ccc5[nH]4)=C3)cn2)cc1
• InChI: InChI=1S/C32H33N5O2/c1-22-5-7-23(8-6-22)20-37-21-26(18-33-37)32(39)34-27-10-12-31(38)28(17-27)30-16-25-15-24(9-11-29(25)35-30)19-36-13-3-2-4-14-36/h5-11,15-18,21,35H,2-4,12-14,19-20H2,1H3,(H,34,39)
• InChIKey: ZGXHRTCLXAKBML-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 83.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.65
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methylphenyl)methyl]-N-[4-oxo-5-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]cyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide?

The IUPAC name of 1-[(4-methylphenyl)methyl]-N-[4-oxo-5-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]cyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide (CID 162117078) is 1-[(4-methylphenyl)methyl]-N-[4-oxo-5-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]cyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide.

What is the SMILES notation for 1-[(4-methylphenyl)methyl]-N-[4-oxo-5-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]cyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide?

The canonical SMILES for 1-[(4-methylphenyl)methyl]-N-[4-oxo-5-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]cyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide is Cc1ccc(Cn2cc(C(=O)NC3=CCC(=O)C(c4cc5cc(CN6CCCCC6)ccc5[nH]4)=C3)cn2)cc1.

What is the InChIKey of 1-[(4-methylphenyl)methyl]-N-[4-oxo-5-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]cyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide?

The InChIKey is ZGXHRTCLXAKBML-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N5O2/c1-22-5-7-23(8-6-22)20-37-21-26(18-33-37)32(39)34-27-10-12-31(38)28(17-27)30-16-25-15-24(9-11-29(25)35-30)19-36-13-3-2-4-14-36/h5-11,15-18,21,35H,2-4,12-14,19-20H2,1H3,(H,34,39).

What are the key properties of 1-[(4-methylphenyl)methyl]-N-[4-oxo-5-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]cyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide?

1-[(4-methylphenyl)methyl]-N-[4-oxo-5-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]cyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide has a molecular weight of 519.65 g/mol, XLogP of 5.38, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-methylphenyl)methyl]-N-[4-oxo-5-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]cyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 162117078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).