butyl 2-[6-methoxy-4-[[2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetyl]-(3-methylbutyl)amino]-3-(2-methylpropanoyl)indazol-1-yl]acetate

C37H49N5O7 — CID 24963676

About butyl 2-[6-methoxy-4-[[2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetyl]-(3-methylbutyl)amino]-3-(2-methylpropanoyl)indazol-1-yl]acetate

butyl 2-[6-methoxy-4-[[2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetyl]-(3-methylbutyl)amino]-3-(2-methylpropanoyl)indazol-1-yl]acetate (PubChem CID 24963676) has the molecular formula C37H49N5O7 and a molecular weight of 675.83 g/mol. Its IUPAC name is butyl 2-[6-methoxy-4-[[2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetyl]-(3-methylbutyl)amino]-3-(2-methylpropanoyl)indazol-1-yl]acetate.

Molecular Properties

• Compound Name: butyl 2-[6-methoxy-4-[[2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetyl]-(3-methylbutyl)amino]-3-(2-methylpropanoyl)indazol-1-yl]acetate
• PubChem CID: 24963676
• Molecular Formula: C37H49N5O7
• Molecular Weight: 675.83 g/mol
• Exact Mass: 675.36
• IUPAC Name: butyl 2-[6-methoxy-4-[[2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetyl]-(3-methylbutyl)amino]-3-(2-methylpropanoyl)indazol-1-yl]acetate
• SMILES: CCCCOC(=O)Cn1nc(C(=O)C(C)C)c2c(N(CCC(C)C)C(=O)Cn3nc(C(=O)C(C)C)c4ccc(OC)cc43)cc(OC)cc21
• InChI: InChI=1S/C37H49N5O7/c1-10-11-16-49-32(44)21-42-30-19-26(48-9)18-29(33(30)35(39-42)37(46)24(6)7)40(15-14-22(2)3)31(43)20-41-28-17-25(47-8)12-13-27(28)34(38-41)36(45)23(4)5/h12-13,17-19,22-24H,10-11,14-16,20-21H2,1-9H3
• InChIKey: WNCCYFXUWXPLKH-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 134.85 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	675.83
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butyl 2-[6-methoxy-4-[[2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetyl]-(3-methylbutyl)amino]-3-(2-methylpropanoyl)indazol-1-yl]acetate?

The IUPAC name of butyl 2-[6-methoxy-4-[[2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetyl]-(3-methylbutyl)amino]-3-(2-methylpropanoyl)indazol-1-yl]acetate (CID 24963676) is butyl 2-[6-methoxy-4-[[2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetyl]-(3-methylbutyl)amino]-3-(2-methylpropanoyl)indazol-1-yl]acetate.

What is the SMILES notation for butyl 2-[6-methoxy-4-[[2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetyl]-(3-methylbutyl)amino]-3-(2-methylpropanoyl)indazol-1-yl]acetate?

The canonical SMILES for butyl 2-[6-methoxy-4-[[2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetyl]-(3-methylbutyl)amino]-3-(2-methylpropanoyl)indazol-1-yl]acetate is CCCCOC(=O)Cn1nc(C(=O)C(C)C)c2c(N(CCC(C)C)C(=O)Cn3nc(C(=O)C(C)C)c4ccc(OC)cc43)cc(OC)cc21.

What is the InChIKey of butyl 2-[6-methoxy-4-[[2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetyl]-(3-methylbutyl)amino]-3-(2-methylpropanoyl)indazol-1-yl]acetate?

The InChIKey is WNCCYFXUWXPLKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H49N5O7/c1-10-11-16-49-32(44)21-42-30-19-26(48-9)18-29(33(30)35(39-42)37(46)24(6)7)40(15-14-22(2)3)31(43)20-41-28-17-25(47-8)12-13-27(28)34(38-41)36(45)23(4)5/h12-13,17-19,22-24H,10-11,14-16,20-21H2,1-9H3.

What are the key properties of butyl 2-[6-methoxy-4-[[2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetyl]-(3-methylbutyl)amino]-3-(2-methylpropanoyl)indazol-1-yl]acetate?

butyl 2-[6-methoxy-4-[[2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetyl]-(3-methylbutyl)amino]-3-(2-methylpropanoyl)indazol-1-yl]acetate has a molecular weight of 675.83 g/mol, XLogP of 6.50, 17 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 2-[6-methoxy-4-[[2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetyl]-(3-methylbutyl)amino]-3-(2-methylpropanoyl)indazol-1-yl]acetate is sourced from PubChem (CID 24963676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).