2-[[4-[2-chloro-3-[1-[[2-chloro-5-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]indazol-4-yl]phenyl]-2-methoxyphenyl]methylamino]ethanol

C36H38Cl2N4O3 — CID 167200438

About 2-[[4-[2-chloro-3-[1-[[2-chloro-5-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]indazol-4-yl]phenyl]-2-methoxyphenyl]methylamino]ethanol

2-[[4-[2-chloro-3-[1-[[2-chloro-5-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]indazol-4-yl]phenyl]-2-methoxyphenyl]methylamino]ethanol (PubChem CID 167200438) has the molecular formula C36H38Cl2N4O3 and a molecular weight of 645.63 g/mol. Its IUPAC name is 2-[[4-[2-chloro-3-[1-[[2-chloro-5-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]indazol-4-yl]phenyl]-2-methoxyphenyl]methylamino]ethanol.

Molecular Properties

• Compound Name: 2-[[4-[2-chloro-3-[1-[[2-chloro-5-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]indazol-4-yl]phenyl]-2-methoxyphenyl]methylamino]ethanol
• PubChem CID: 167200438
• Molecular Formula: C36H38Cl2N4O3
• Molecular Weight: 645.63 g/mol
• Exact Mass: 644.23
• IUPAC Name: 2-[[4-[2-chloro-3-[1-[[2-chloro-5-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]indazol-4-yl]phenyl]-2-methoxyphenyl]methylamino]ethanol
• SMILES: COc1cc(-c2cccc(-c3cccc4c3cnn4Cc3cc(OC)c(CN4CCCC4)cc3Cl)c2Cl)ccc1CNCCO
• InChI: InChI=1S/C36H38Cl2N4O3/c1-44-34-18-24(11-12-25(34)20-39-13-16-43)28-7-5-9-30(36(28)38)29-8-6-10-33-31(29)21-40-42(33)23-26-19-35(45-2)27(17-32(26)37)22-41-14-3-4-15-41/h5-12,17-19,21,39,43H,3-4,13-16,20,22-23H2,1-2H3
• InChIKey: XTAJNTYXWUMETJ-UHFFFAOYSA-N
• XLogP: 7.42
• TPSA: 71.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.63
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-chloro-3-[1-[[2-chloro-5-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]indazol-4-yl]phenyl]-2-methoxyphenyl]methylamino]ethanol?

The IUPAC name of 2-[[4-[2-chloro-3-[1-[[2-chloro-5-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]indazol-4-yl]phenyl]-2-methoxyphenyl]methylamino]ethanol (CID 167200438) is 2-[[4-[2-chloro-3-[1-[[2-chloro-5-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]indazol-4-yl]phenyl]-2-methoxyphenyl]methylamino]ethanol.

What is the SMILES notation for 2-[[4-[2-chloro-3-[1-[[2-chloro-5-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]indazol-4-yl]phenyl]-2-methoxyphenyl]methylamino]ethanol?

The canonical SMILES for 2-[[4-[2-chloro-3-[1-[[2-chloro-5-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]indazol-4-yl]phenyl]-2-methoxyphenyl]methylamino]ethanol is COc1cc(-c2cccc(-c3cccc4c3cnn4Cc3cc(OC)c(CN4CCCC4)cc3Cl)c2Cl)ccc1CNCCO.

What is the InChIKey of 2-[[4-[2-chloro-3-[1-[[2-chloro-5-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]indazol-4-yl]phenyl]-2-methoxyphenyl]methylamino]ethanol?

The InChIKey is XTAJNTYXWUMETJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38Cl2N4O3/c1-44-34-18-24(11-12-25(34)20-39-13-16-43)28-7-5-9-30(36(28)38)29-8-6-10-33-31(29)21-40-42(33)23-26-19-35(45-2)27(17-32(26)37)22-41-14-3-4-15-41/h5-12,17-19,21,39,43H,3-4,13-16,20,22-23H2,1-2H3.

What are the key properties of 2-[[4-[2-chloro-3-[1-[[2-chloro-5-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]indazol-4-yl]phenyl]-2-methoxyphenyl]methylamino]ethanol?

2-[[4-[2-chloro-3-[1-[[2-chloro-5-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]indazol-4-yl]phenyl]-2-methoxyphenyl]methylamino]ethanol has a molecular weight of 645.63 g/mol, XLogP of 7.42, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2-chloro-3-[1-[[2-chloro-5-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]indazol-4-yl]phenyl]-2-methoxyphenyl]methylamino]ethanol is sourced from PubChem (CID 167200438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).