N-[1-[(1R)-2-(1H-indol-3-yl)-1-[5-[2-(1H-indol-3-yl)ethyl]-4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]-2,5-dihydropyrrol-2-yl]formamide

C35H35N7O2 — CID 175266073

About N-[1-[(1R)-2-(1H-indol-3-yl)-1-[5-[2-(1H-indol-3-yl)ethyl]-4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]-2,5-dihydropyrrol-2-yl]formamide

N-[1-[(1R)-2-(1H-indol-3-yl)-1-[5-[2-(1H-indol-3-yl)ethyl]-4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]-2,5-dihydropyrrol-2-yl]formamide (PubChem CID 175266073) has the molecular formula C35H35N7O2 and a molecular weight of 585.71 g/mol. Its IUPAC name is N-[1-[(1R)-2-(1H-indol-3-yl)-1-[5-[2-(1H-indol-3-yl)ethyl]-4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]-2,5-dihydropyrrol-2-yl]formamide.

Molecular Properties

• Compound Name: N-[1-[(1R)-2-(1H-indol-3-yl)-1-[5-[2-(1H-indol-3-yl)ethyl]-4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]-2,5-dihydropyrrol-2-yl]formamide
• PubChem CID: 175266073
• Molecular Formula: C35H35N7O2
• Molecular Weight: 585.71 g/mol
• Exact Mass: 585.29
• IUPAC Name: N-[1-[(1R)-2-(1H-indol-3-yl)-1-[5-[2-(1H-indol-3-yl)ethyl]-4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]-2,5-dihydropyrrol-2-yl]formamide
• SMILES: COc1ccc(Cn2c(CCc3c[nH]c4ccccc34)nnc2[C@@H](Cc2c[nH]c3ccccc23)N2CC=CC2NC=O)cc1
• InChI: InChI=1S/C35H35N7O2/c1-44-27-15-12-24(13-16-27)22-42-34(17-14-25-20-36-30-9-4-2-7-28(25)30)39-40-35(42)32(41-18-6-11-33(41)38-23-43)19-26-21-37-31-10-5-3-8-29(26)31/h2-13,15-16,20-21,23,32-33,36-37H,14,17-19,22H2,1H3,(H,38,43)/t32-,33?/m1/s1
• InChIKey: IKLJCRGNHKMOAZ-KWRHIPAJSA-N
• XLogP: 5.31
• TPSA: 103.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.71
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[1-[(1R)-2-(1H-indol-3-yl)-1-[5-[2-(1H-indol-3-yl)ethyl]-4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]-2,5-dihydropyrrol-2-yl]formamide (CID 175266073) is N-[1-[(1R)-2-(1H-indol-3-yl)-1-[5-[2-(1H-indol-3-yl)ethyl]-4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]-2,5-dihydropyrrol-2-yl]formamide.

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

The canonical SMILES for N-[1-[(1R)-2-(1H-indol-3-yl)-1-[5-[2-(1H-indol-3-yl)ethyl]-4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]-2,5-dihydropyrrol-2-yl]formamide is COc1ccc(Cn2c(CCc3c[nH]c4ccccc34)nnc2[C@@H](Cc2c[nH]c3ccccc23)N2CC=CC2NC=O)cc1.

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

The InChIKey is IKLJCRGNHKMOAZ-KWRHIPAJSA-N. The full InChI is InChI=1S/C35H35N7O2/c1-44-27-15-12-24(13-16-27)22-42-34(17-14-25-20-36-30-9-4-2-7-28(25)30)39-40-35(42)32(41-18-6-11-33(41)38-23-43)19-26-21-37-31-10-5-3-8-29(26)31/h2-13,15-16,20-21,23,32-33,36-37H,14,17-19,22H2,1H3,(H,38,43)/t32-,33?/m1/s1.

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

N-[1-[(1R)-2-(1H-indol-3-yl)-1-[5-[2-(1H-indol-3-yl)ethyl]-4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]-2,5-dihydropyrrol-2-yl]formamide has a molecular weight of 585.71 g/mol, XLogP of 5.31, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(1R)-2-(1H-indol-3-yl)-1-[5-[2-(1H-indol-3-yl)ethyl]-4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]-2,5-dihydropyrrol-2-yl]formamide is sourced from PubChem (CID 175266073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).