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

C38H39N7O2 — CID 122178613

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

N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]-5-pyrrolidin-1-ylpyridine-2-carboxamide (PubChem CID 122178613) has the molecular formula C38H39N7O2 and a molecular weight of 625.78 g/mol. Its IUPAC name is N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]-5-pyrrolidin-1-ylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]-5-pyrrolidin-1-ylpyridine-2-carboxamide
• PubChem CID: 122178613
• Molecular Formula: C38H39N7O2
• Molecular Weight: 625.78 g/mol
• Exact Mass: 625.32
• IUPAC Name: N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]-5-pyrrolidin-1-ylpyridine-2-carboxamide
• SMILES: COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccc(N3CCCC3)cn2)cc1
• InChI: InChI=1S/C38H39N7O2/c1-47-31-17-13-28(14-18-31)26-45-36(20-15-27-9-3-2-4-10-27)42-43-37(45)35(23-29-24-39-33-12-6-5-11-32(29)33)41-38(46)34-19-16-30(25-40-34)44-21-7-8-22-44/h2-6,9-14,16-19,24-25,35,39H,7-8,15,20-23,26H2,1H3,(H,41,46)/t35-/m1/s1
• InChIKey: KDWUDVWMRACPQG-PGUFJCEWSA-N
• XLogP: 6.31
• TPSA: 100.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.78
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]-5-pyrrolidin-1-ylpyridine-2-carboxamide (CID 122178613) is N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]-5-pyrrolidin-1-ylpyridine-2-carboxamide.

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

The canonical SMILES for N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]-5-pyrrolidin-1-ylpyridine-2-carboxamide is COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccc(N3CCCC3)cn2)cc1.

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

The InChIKey is KDWUDVWMRACPQG-PGUFJCEWSA-N. The full InChI is InChI=1S/C38H39N7O2/c1-47-31-17-13-28(14-18-31)26-45-36(20-15-27-9-3-2-4-10-27)42-43-37(45)35(23-29-24-39-33-12-6-5-11-32(29)33)41-38(46)34-19-16-30(25-40-34)44-21-7-8-22-44/h2-6,9-14,16-19,24-25,35,39H,7-8,15,20-23,26H2,1H3,(H,41,46)/t35-/m1/s1.

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

N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]-5-pyrrolidin-1-ylpyridine-2-carboxamide has a molecular weight of 625.78 g/mol, XLogP of 6.31, 12 rotatable bonds, 2 hydrogen bond donors, and 7 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)-1,2,4-triazol-3-yl]ethyl]-5-pyrrolidin-1-ylpyridine-2-carboxamide is sourced from PubChem (CID 122178613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).