2-[1-[[2-[2-[2-[anilino(cyano)methyl]phenoxy]ethoxy]phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetamide

C35H34N4O4 — CID 73056339

About 2-[1-[[2-[2-[2-[anilino(cyano)methyl]phenoxy]ethoxy]phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetamide

2-[1-[[2-[2-[2-[anilino(cyano)methyl]phenoxy]ethoxy]phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetamide (PubChem CID 73056339) has the molecular formula C35H34N4O4 and a molecular weight of 574.68 g/mol. Its IUPAC name is 2-[1-[[2-[2-[2-[anilino(cyano)methyl]phenoxy]ethoxy]phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetamide.

Molecular Properties

• Compound Name: 2-[1-[[2-[2-[2-[anilino(cyano)methyl]phenoxy]ethoxy]phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetamide
• PubChem CID: 73056339
• Molecular Formula: C35H34N4O4
• Molecular Weight: 574.68 g/mol
• Exact Mass: 574.26
• IUPAC Name: 2-[1-[[2-[2-[2-[anilino(cyano)methyl]phenoxy]ethoxy]phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetamide
• SMILES: COc1ccc2c(c1)c(CC(N)=O)c(C)n2Cc1ccccc1OCCOc1ccccc1C(C#N)Nc1ccccc1
• InChI: InChI=1S/C35H34N4O4/c1-24-29(21-35(37)40)30-20-27(41-2)16-17-32(30)39(24)23-25-10-6-8-14-33(25)42-18-19-43-34-15-9-7-13-28(34)31(22-36)38-26-11-4-3-5-12-26/h3-17,20,31,38H,18-19,21,23H2,1-2H3,(H2,37,40)
• InChIKey: NDHXQAINCCNHRH-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 111.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.68
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[2-[2-[2-[anilino(cyano)methyl]phenoxy]ethoxy]phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetamide?

The IUPAC name of 2-[1-[[2-[2-[2-[anilino(cyano)methyl]phenoxy]ethoxy]phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetamide (CID 73056339) is 2-[1-[[2-[2-[2-[anilino(cyano)methyl]phenoxy]ethoxy]phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetamide.

What is the SMILES notation for 2-[1-[[2-[2-[2-[anilino(cyano)methyl]phenoxy]ethoxy]phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetamide?

The canonical SMILES for 2-[1-[[2-[2-[2-[anilino(cyano)methyl]phenoxy]ethoxy]phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetamide is COc1ccc2c(c1)c(CC(N)=O)c(C)n2Cc1ccccc1OCCOc1ccccc1C(C#N)Nc1ccccc1.

What is the InChIKey of 2-[1-[[2-[2-[2-[anilino(cyano)methyl]phenoxy]ethoxy]phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetamide?

The InChIKey is NDHXQAINCCNHRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34N4O4/c1-24-29(21-35(37)40)30-20-27(41-2)16-17-32(30)39(24)23-25-10-6-8-14-33(25)42-18-19-43-34-15-9-7-13-28(34)31(22-36)38-26-11-4-3-5-12-26/h3-17,20,31,38H,18-19,21,23H2,1-2H3,(H2,37,40).

What are the key properties of 2-[1-[[2-[2-[2-[anilino(cyano)methyl]phenoxy]ethoxy]phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetamide?

2-[1-[[2-[2-[2-[anilino(cyano)methyl]phenoxy]ethoxy]phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetamide has a molecular weight of 574.68 g/mol, XLogP of 6.17, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[2-[2-[2-[anilino(cyano)methyl]phenoxy]ethoxy]phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetamide is sourced from PubChem (CID 73056339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).