N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1H-pyrazol-3-yl]ethyl]piperidine-4-carboxamide

C35H39N5O2 — CID 123344224

About N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1H-pyrazol-3-yl]ethyl]piperidine-4-carboxamide

N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1H-pyrazol-3-yl]ethyl]piperidine-4-carboxamide (PubChem CID 123344224) has the molecular formula C35H39N5O2 and a molecular weight of 561.73 g/mol. Its IUPAC name is N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1H-pyrazol-3-yl]ethyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1H-pyrazol-3-yl]ethyl]piperidine-4-carboxamide
• PubChem CID: 123344224
• Molecular Formula: C35H39N5O2
• Molecular Weight: 561.73 g/mol
• Exact Mass: 561.31
• IUPAC Name: N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1H-pyrazol-3-yl]ethyl]piperidine-4-carboxamide
• SMILES: COc1ccc(Cc2c([C@@H](Cc3c[nH]c4ccccc34)NC(=O)C3CCNCC3)n[nH]c2CCc2ccccc2)cc1
• InChI: InChI=1S/C35H39N5O2/c1-42-28-14-11-25(12-15-28)21-30-32(16-13-24-7-3-2-4-8-24)39-40-34(30)33(38-35(41)26-17-19-36-20-18-26)22-27-23-37-31-10-6-5-9-29(27)31/h2-12,14-15,23,26,33,36-37H,13,16-22H2,1H3,(H,38,41)(H,39,40)/t33-/m1/s1
• InChIKey: DCYAMFVRIPXNLV-MGBGTMOVSA-N
• XLogP: 5.68
• TPSA: 94.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.73
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1H-pyrazol-3-yl]ethyl]piperidine-4-carboxamide?

The IUPAC name of N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1H-pyrazol-3-yl]ethyl]piperidine-4-carboxamide (CID 123344224) is N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1H-pyrazol-3-yl]ethyl]piperidine-4-carboxamide.

What is the SMILES notation for N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1H-pyrazol-3-yl]ethyl]piperidine-4-carboxamide?

The canonical SMILES for N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1H-pyrazol-3-yl]ethyl]piperidine-4-carboxamide is COc1ccc(Cc2c([C@@H](Cc3c[nH]c4ccccc34)NC(=O)C3CCNCC3)n[nH]c2CCc2ccccc2)cc1.

What is the InChIKey of N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1H-pyrazol-3-yl]ethyl]piperidine-4-carboxamide?

The InChIKey is DCYAMFVRIPXNLV-MGBGTMOVSA-N. The full InChI is InChI=1S/C35H39N5O2/c1-42-28-14-11-25(12-15-28)21-30-32(16-13-24-7-3-2-4-8-24)39-40-34(30)33(38-35(41)26-17-19-36-20-18-26)22-27-23-37-31-10-6-5-9-29(27)31/h2-12,14-15,23,26,33,36-37H,13,16-22H2,1H3,(H,38,41)(H,39,40)/t33-/m1/s1.

What are the key properties of N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1H-pyrazol-3-yl]ethyl]piperidine-4-carboxamide?

N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1H-pyrazol-3-yl]ethyl]piperidine-4-carboxamide has a molecular weight of 561.73 g/mol, XLogP of 5.68, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1H-pyrazol-3-yl]ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 123344224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).