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

C37H35N7O3 — CID 139667056

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

N-[(2R)-2-[4-[(2,4-dimethoxyphenyl)methyl]-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]pyridine-2-carboxamide (PubChem CID 139667056) has the molecular formula C37H35N7O3 and a molecular weight of 625.73 g/mol. Its IUPAC name is N-[(2R)-2-[4-[(2,4-dimethoxyphenyl)methyl]-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2R)-2-[4-[(2,4-dimethoxyphenyl)methyl]-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]pyridine-2-carboxamide
• PubChem CID: 139667056
• Molecular Formula: C37H35N7O3
• Molecular Weight: 625.73 g/mol
• Exact Mass: 625.28
• IUPAC Name: N-[(2R)-2-[4-[(2,4-dimethoxyphenyl)methyl]-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]pyridine-2-carboxamide
• SMILES: COc1ccc(Cn2c(CCc3c[nH]c4ccccc34)nnc2[C@@H](CNC(=O)c2ccccn2)c2c[nH]c3ccccc23)c(OC)c1
• InChI: InChI=1S/C37H35N7O3/c1-46-26-16-14-25(34(19-26)47-2)23-44-35(17-15-24-20-39-31-11-5-3-9-27(24)31)42-43-36(44)30(22-41-37(45)33-13-7-8-18-38-33)29-21-40-32-12-6-4-10-28(29)32/h3-14,16,18-21,30,39-40H,15,17,22-23H2,1-2H3,(H,41,45)/t30-/m0/s1
• InChIKey: WSLCVMRVBNCORR-PMERELPUSA-N
• XLogP: 6.05
• TPSA: 122.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.73
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[(2R)-2-[4-[(2,4-dimethoxyphenyl)methyl]-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]pyridine-2-carboxamide (CID 139667056) is N-[(2R)-2-[4-[(2,4-dimethoxyphenyl)methyl]-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]pyridine-2-carboxamide.

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

The canonical SMILES for N-[(2R)-2-[4-[(2,4-dimethoxyphenyl)methyl]-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]pyridine-2-carboxamide is COc1ccc(Cn2c(CCc3c[nH]c4ccccc34)nnc2[C@@H](CNC(=O)c2ccccn2)c2c[nH]c3ccccc23)c(OC)c1.

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

The InChIKey is WSLCVMRVBNCORR-PMERELPUSA-N. The full InChI is InChI=1S/C37H35N7O3/c1-46-26-16-14-25(34(19-26)47-2)23-44-35(17-15-24-20-39-31-11-5-3-9-27(24)31)42-43-36(44)30(22-41-37(45)33-13-7-8-18-38-33)29-21-40-32-12-6-4-10-28(29)32/h3-14,16,18-21,30,39-40H,15,17,22-23H2,1-2H3,(H,41,45)/t30-/m0/s1.

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

N-[(2R)-2-[4-[(2,4-dimethoxyphenyl)methyl]-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]pyridine-2-carboxamide has a molecular weight of 625.73 g/mol, XLogP of 6.05, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-2-[4-[(2,4-dimethoxyphenyl)methyl]-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]pyridine-2-carboxamide is sourced from PubChem (CID 139667056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).