2-[[5-chloro-4-[[6-chloro-4-[2-chloro-3-[4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxyphenyl]methylamino]-3-hydroxypropanal

C37H36Cl3N5O4 — CID 156559525

About 2-[[5-chloro-4-[[6-chloro-4-[2-chloro-3-[4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxyphenyl]methylamino]-3-hydroxypropanal

2-[[5-chloro-4-[[6-chloro-4-[2-chloro-3-[4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxyphenyl]methylamino]-3-hydroxypropanal (PubChem CID 156559525) has the molecular formula C37H36Cl3N5O4 and a molecular weight of 721.09 g/mol. Its IUPAC name is 2-[[5-chloro-4-[[6-chloro-4-[2-chloro-3-[4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxyphenyl]methylamino]-3-hydroxypropanal.

Molecular Properties

• Compound Name: 2-[[5-chloro-4-[[6-chloro-4-[2-chloro-3-[4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxyphenyl]methylamino]-3-hydroxypropanal
• PubChem CID: 156559525
• Molecular Formula: C37H36Cl3N5O4
• Molecular Weight: 721.09 g/mol
• Exact Mass: 719.18
• IUPAC Name: 2-[[5-chloro-4-[[6-chloro-4-[2-chloro-3-[4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxyphenyl]methylamino]-3-hydroxypropanal
• SMILES: COc1cc(Cn2ncc3c(-c4cccc(-c5ccc(CNCC6CCC(=O)N6)cc5)c4Cl)cc(Cl)cc32)c(Cl)cc1CNC(C=O)CO
• InChI: InChI=1S/C37H36Cl3N5O4/c1-49-35-12-25(33(39)11-24(35)16-42-28(20-46)21-47)19-45-34-14-26(38)13-31(32(34)18-43-45)30-4-2-3-29(37(30)40)23-7-5-22(6-8-23)15-41-17-27-9-10-36(48)44-27/h2-8,11-14,18,20,27-28,41-42,47H,9-10,15-17,19,21H2,1H3,(H,44,48)
• InChIKey: RGFMZCZHKRDJRZ-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 117.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.09
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-4-[[6-chloro-4-[2-chloro-3-[4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxyphenyl]methylamino]-3-hydroxypropanal?

The IUPAC name of 2-[[5-chloro-4-[[6-chloro-4-[2-chloro-3-[4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxyphenyl]methylamino]-3-hydroxypropanal (CID 156559525) is 2-[[5-chloro-4-[[6-chloro-4-[2-chloro-3-[4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxyphenyl]methylamino]-3-hydroxypropanal.

What is the SMILES notation for 2-[[5-chloro-4-[[6-chloro-4-[2-chloro-3-[4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxyphenyl]methylamino]-3-hydroxypropanal?

The canonical SMILES for 2-[[5-chloro-4-[[6-chloro-4-[2-chloro-3-[4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxyphenyl]methylamino]-3-hydroxypropanal is COc1cc(Cn2ncc3c(-c4cccc(-c5ccc(CNCC6CCC(=O)N6)cc5)c4Cl)cc(Cl)cc32)c(Cl)cc1CNC(C=O)CO.

What is the InChIKey of 2-[[5-chloro-4-[[6-chloro-4-[2-chloro-3-[4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxyphenyl]methylamino]-3-hydroxypropanal?

The InChIKey is RGFMZCZHKRDJRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36Cl3N5O4/c1-49-35-12-25(33(39)11-24(35)16-42-28(20-46)21-47)19-45-34-14-26(38)13-31(32(34)18-43-45)30-4-2-3-29(37(30)40)23-7-5-22(6-8-23)15-41-17-27-9-10-36(48)44-27/h2-8,11-14,18,20,27-28,41-42,47H,9-10,15-17,19,21H2,1H3,(H,44,48).

What are the key properties of 2-[[5-chloro-4-[[6-chloro-4-[2-chloro-3-[4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxyphenyl]methylamino]-3-hydroxypropanal?

2-[[5-chloro-4-[[6-chloro-4-[2-chloro-3-[4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxyphenyl]methylamino]-3-hydroxypropanal has a molecular weight of 721.09 g/mol, XLogP of 6.41, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-chloro-4-[[6-chloro-4-[2-chloro-3-[4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxyphenyl]methylamino]-3-hydroxypropanal is sourced from PubChem (CID 156559525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).