2-[[4-[[2-bromo-3-[1-(4-pyrrolidin-1-ylbutyl)indazol-4-yl]phenyl]methoxy]-5-chloro-2-[2-(2-methoxyethylamino)-2-oxoethoxy]phenyl]methylamino]-3-hydroxypropanoic acid

C37H45BrClN5O7 — CID 166905743

About 2-[[4-[[2-bromo-3-[1-(4-pyrrolidin-1-ylbutyl)indazol-4-yl]phenyl]methoxy]-5-chloro-2-[2-(2-methoxyethylamino)-2-oxoethoxy]phenyl]methylamino]-3-hydroxypropanoic acid

2-[[4-[[2-bromo-3-[1-(4-pyrrolidin-1-ylbutyl)indazol-4-yl]phenyl]methoxy]-5-chloro-2-[2-(2-methoxyethylamino)-2-oxoethoxy]phenyl]methylamino]-3-hydroxypropanoic acid (PubChem CID 166905743) has the molecular formula C37H45BrClN5O7 and a molecular weight of 787.15 g/mol. Its IUPAC name is 2-[[4-[[2-bromo-3-[1-(4-pyrrolidin-1-ylbutyl)indazol-4-yl]phenyl]methoxy]-5-chloro-2-[2-(2-methoxyethylamino)-2-oxoethoxy]phenyl]methylamino]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: 2-[[4-[[2-bromo-3-[1-(4-pyrrolidin-1-ylbutyl)indazol-4-yl]phenyl]methoxy]-5-chloro-2-[2-(2-methoxyethylamino)-2-oxoethoxy]phenyl]methylamino]-3-hydroxypropanoic acid
• PubChem CID: 166905743
• Molecular Formula: C37H45BrClN5O7
• Molecular Weight: 787.15 g/mol
• Exact Mass: 785.22
• IUPAC Name: 2-[[4-[[2-bromo-3-[1-(4-pyrrolidin-1-ylbutyl)indazol-4-yl]phenyl]methoxy]-5-chloro-2-[2-(2-methoxyethylamino)-2-oxoethoxy]phenyl]methylamino]-3-hydroxypropanoic acid
• SMILES: COCCNC(=O)COc1cc(OCc2cccc(-c3cccc4c3cnn4CCCCN3CCCC3)c2Br)c(Cl)cc1CNC(CO)C(=O)O
• InChI: InChI=1S/C37H45BrClN5O7/c1-49-17-12-40-35(46)24-51-33-19-34(30(39)18-26(33)20-41-31(22-45)37(47)48)50-23-25-8-6-10-28(36(25)38)27-9-7-11-32-29(27)21-42-44(32)16-5-4-15-43-13-2-3-14-43/h6-11,18-19,21,31,41,45H,2-5,12-17,20,22-24H2,1H3,(H,40,46)(H,47,48)
• InChIKey: CIVWTMLJLZAFDI-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 147.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.15
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[2-bromo-3-[1-(4-pyrrolidin-1-ylbutyl)indazol-4-yl]phenyl]methoxy]-5-chloro-2-[2-(2-methoxyethylamino)-2-oxoethoxy]phenyl]methylamino]-3-hydroxypropanoic acid?

The IUPAC name of 2-[[4-[[2-bromo-3-[1-(4-pyrrolidin-1-ylbutyl)indazol-4-yl]phenyl]methoxy]-5-chloro-2-[2-(2-methoxyethylamino)-2-oxoethoxy]phenyl]methylamino]-3-hydroxypropanoic acid (CID 166905743) is 2-[[4-[[2-bromo-3-[1-(4-pyrrolidin-1-ylbutyl)indazol-4-yl]phenyl]methoxy]-5-chloro-2-[2-(2-methoxyethylamino)-2-oxoethoxy]phenyl]methylamino]-3-hydroxypropanoic acid.

What is the SMILES notation for 2-[[4-[[2-bromo-3-[1-(4-pyrrolidin-1-ylbutyl)indazol-4-yl]phenyl]methoxy]-5-chloro-2-[2-(2-methoxyethylamino)-2-oxoethoxy]phenyl]methylamino]-3-hydroxypropanoic acid?

The canonical SMILES for 2-[[4-[[2-bromo-3-[1-(4-pyrrolidin-1-ylbutyl)indazol-4-yl]phenyl]methoxy]-5-chloro-2-[2-(2-methoxyethylamino)-2-oxoethoxy]phenyl]methylamino]-3-hydroxypropanoic acid is COCCNC(=O)COc1cc(OCc2cccc(-c3cccc4c3cnn4CCCCN3CCCC3)c2Br)c(Cl)cc1CNC(CO)C(=O)O.

What is the InChIKey of 2-[[4-[[2-bromo-3-[1-(4-pyrrolidin-1-ylbutyl)indazol-4-yl]phenyl]methoxy]-5-chloro-2-[2-(2-methoxyethylamino)-2-oxoethoxy]phenyl]methylamino]-3-hydroxypropanoic acid?

The InChIKey is CIVWTMLJLZAFDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45BrClN5O7/c1-49-17-12-40-35(46)24-51-33-19-34(30(39)18-26(33)20-41-31(22-45)37(47)48)50-23-25-8-6-10-28(36(25)38)27-9-7-11-32-29(27)21-42-44(32)16-5-4-15-43-13-2-3-14-43/h6-11,18-19,21,31,41,45H,2-5,12-17,20,22-24H2,1H3,(H,40,46)(H,47,48).

What are the key properties of 2-[[4-[[2-bromo-3-[1-(4-pyrrolidin-1-ylbutyl)indazol-4-yl]phenyl]methoxy]-5-chloro-2-[2-(2-methoxyethylamino)-2-oxoethoxy]phenyl]methylamino]-3-hydroxypropanoic acid?

2-[[4-[[2-bromo-3-[1-(4-pyrrolidin-1-ylbutyl)indazol-4-yl]phenyl]methoxy]-5-chloro-2-[2-(2-methoxyethylamino)-2-oxoethoxy]phenyl]methylamino]-3-hydroxypropanoic acid has a molecular weight of 787.15 g/mol, XLogP of 5.25, 20 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[2-bromo-3-[1-(4-pyrrolidin-1-ylbutyl)indazol-4-yl]phenyl]methoxy]-5-chloro-2-[2-(2-methoxyethylamino)-2-oxoethoxy]phenyl]methylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 166905743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).