6-chloro-N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]pyridine-3-carboxamide

C34H31ClN6O2 — CID 122178603

About 6-chloro-N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]pyridine-3-carboxamide

6-chloro-N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]pyridine-3-carboxamide (PubChem CID 122178603) has the molecular formula C34H31ClN6O2 and a molecular weight of 591.12 g/mol. Its IUPAC name is 6-chloro-N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]pyridine-3-carboxamide
• PubChem CID: 122178603
• Molecular Formula: C34H31ClN6O2
• Molecular Weight: 591.12 g/mol
• Exact Mass: 590.22
• IUPAC Name: 6-chloro-N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]pyridine-3-carboxamide
• SMILES: COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccc(Cl)nc2)cc1
• InChI: InChI=1S/C34H31ClN6O2/c1-43-27-15-11-24(12-16-27)22-41-32(18-13-23-7-3-2-4-8-23)39-40-33(41)30(38-34(42)25-14-17-31(35)37-20-25)19-26-21-36-29-10-6-5-9-28(26)29/h2-12,14-17,20-21,30,36H,13,18-19,22H2,1H3,(H,38,42)/t30-/m1/s1
• InChIKey: LRGQQQITIJMVGU-SSEXGKCCSA-N
• XLogP: 6.36
• TPSA: 97.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.12
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]pyridine-3-carboxamide?

The IUPAC name of 6-chloro-N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]pyridine-3-carboxamide (CID 122178603) is 6-chloro-N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]pyridine-3-carboxamide.

What is the SMILES notation for 6-chloro-N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]pyridine-3-carboxamide?

The canonical SMILES for 6-chloro-N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]pyridine-3-carboxamide is COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccc(Cl)nc2)cc1.

What is the InChIKey of 6-chloro-N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]pyridine-3-carboxamide?

The InChIKey is LRGQQQITIJMVGU-SSEXGKCCSA-N. The full InChI is InChI=1S/C34H31ClN6O2/c1-43-27-15-11-24(12-16-27)22-41-32(18-13-23-7-3-2-4-8-23)39-40-33(41)30(38-34(42)25-14-17-31(35)37-20-25)19-26-21-36-29-10-6-5-9-28(26)29/h2-12,14-17,20-21,30,36H,13,18-19,22H2,1H3,(H,38,42)/t30-/m1/s1.

What are the key properties of 6-chloro-N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]pyridine-3-carboxamide?

6-chloro-N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]pyridine-3-carboxamide has a molecular weight of 591.12 g/mol, XLogP of 6.36, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 122178603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).