N-[2-[[4-[2-chloro-3-[1-[[2-chloro-5-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]indazol-4-yl]phenyl]phenyl]methylamino]ethyl]formamide

C36H37Cl2N5O2 — CID 167200883

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

N-[2-[[4-[2-chloro-3-[1-[[2-chloro-5-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]indazol-4-yl]phenyl]phenyl]methylamino]ethyl]formamide (PubChem CID 167200883) has the molecular formula C36H37Cl2N5O2 and a molecular weight of 642.63 g/mol. Its IUPAC name is N-[2-[[4-[2-chloro-3-[1-[[2-chloro-5-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]indazol-4-yl]phenyl]phenyl]methylamino]ethyl]formamide.

Molecular Properties

• Compound Name: N-[2-[[4-[2-chloro-3-[1-[[2-chloro-5-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]indazol-4-yl]phenyl]phenyl]methylamino]ethyl]formamide
• PubChem CID: 167200883
• Molecular Formula: C36H37Cl2N5O2
• Molecular Weight: 642.63 g/mol
• Exact Mass: 641.23
• IUPAC Name: N-[2-[[4-[2-chloro-3-[1-[[2-chloro-5-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]indazol-4-yl]phenyl]phenyl]methylamino]ethyl]formamide
• SMILES: COc1cc(Cn2ncc3c(-c4cccc(-c5ccc(CNCCNC=O)cc5)c4Cl)cccc32)c(Cl)cc1CN1CCCC1
• InChI: InChI=1S/C36H37Cl2N5O2/c1-45-35-19-27(33(37)18-28(35)22-42-16-2-3-17-42)23-43-34-9-5-7-30(32(34)21-41-43)31-8-4-6-29(36(31)38)26-12-10-25(11-13-26)20-39-14-15-40-24-44/h4-13,18-19,21,24,39H,2-3,14-17,20,22-23H2,1H3,(H,40,44)
• InChIKey: WZBQZIUJMMHKAJ-UHFFFAOYSA-N
• XLogP: 7.17
• TPSA: 71.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.63
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[2-chloro-3-[1-[[2-chloro-5-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]indazol-4-yl]phenyl]phenyl]methylamino]ethyl]formamide?

The IUPAC name of N-[2-[[4-[2-chloro-3-[1-[[2-chloro-5-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]indazol-4-yl]phenyl]phenyl]methylamino]ethyl]formamide (CID 167200883) is N-[2-[[4-[2-chloro-3-[1-[[2-chloro-5-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]indazol-4-yl]phenyl]phenyl]methylamino]ethyl]formamide.

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

The canonical SMILES for N-[2-[[4-[2-chloro-3-[1-[[2-chloro-5-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]indazol-4-yl]phenyl]phenyl]methylamino]ethyl]formamide is COc1cc(Cn2ncc3c(-c4cccc(-c5ccc(CNCCNC=O)cc5)c4Cl)cccc32)c(Cl)cc1CN1CCCC1.

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

The InChIKey is WZBQZIUJMMHKAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37Cl2N5O2/c1-45-35-19-27(33(37)18-28(35)22-42-16-2-3-17-42)23-43-34-9-5-7-30(32(34)21-41-43)31-8-4-6-29(36(31)38)26-12-10-25(11-13-26)20-39-14-15-40-24-44/h4-13,18-19,21,24,39H,2-3,14-17,20,22-23H2,1H3,(H,40,44).

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

N-[2-[[4-[2-chloro-3-[1-[[2-chloro-5-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]indazol-4-yl]phenyl]phenyl]methylamino]ethyl]formamide has a molecular weight of 642.63 g/mol, XLogP of 7.17, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[4-[2-chloro-3-[1-[[2-chloro-5-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]indazol-4-yl]phenyl]phenyl]methylamino]ethyl]formamide is sourced from PubChem (CID 167200883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).