N-[[4-(2-chloro-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-6-yl)phenoxy]methyl]-1-imidazol-1-yl-N-methoxymethanamine

C25H27ClN4O2 — CID 118081892

About N-[[4-(2-chloro-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-6-yl)phenoxy]methyl]-1-imidazol-1-yl-N-methoxymethanamine

N-[[4-(2-chloro-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-6-yl)phenoxy]methyl]-1-imidazol-1-yl-N-methoxymethanamine (PubChem CID 118081892) has the molecular formula C25H27ClN4O2 and a molecular weight of 450.97 g/mol. Its IUPAC name is N-[[4-(2-chloro-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-6-yl)phenoxy]methyl]-1-imidazol-1-yl-N-methoxymethanamine.

Molecular Properties

• Compound Name: N-[[4-(2-chloro-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-6-yl)phenoxy]methyl]-1-imidazol-1-yl-N-methoxymethanamine
• PubChem CID: 118081892
• Molecular Formula: C25H27ClN4O2
• Molecular Weight: 450.97 g/mol
• Exact Mass: 450.18
• IUPAC Name: N-[[4-(2-chloro-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-6-yl)phenoxy]methyl]-1-imidazol-1-yl-N-methoxymethanamine
• SMILES: CON(COc1ccc(C2CCCCc3c2[nH]c2ccc(Cl)cc32)cc1)Cn1ccnc1
• InChI: InChI=1S/C25H27ClN4O2/c1-31-30(16-29-13-12-27-15-29)17-32-20-9-6-18(7-10-20)21-4-2-3-5-22-23-14-19(26)8-11-24(23)28-25(21)22/h6-15,21,28H,2-5,16-17H2,1H3
• InChIKey: MZEBICMTKBSSFB-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 55.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.97
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-chloro-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-6-yl)phenoxy]methyl]-1-imidazol-1-yl-N-methoxymethanamine?

The IUPAC name of N-[[4-(2-chloro-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-6-yl)phenoxy]methyl]-1-imidazol-1-yl-N-methoxymethanamine (CID 118081892) is N-[[4-(2-chloro-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-6-yl)phenoxy]methyl]-1-imidazol-1-yl-N-methoxymethanamine.

What is the SMILES notation for N-[[4-(2-chloro-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-6-yl)phenoxy]methyl]-1-imidazol-1-yl-N-methoxymethanamine?

The canonical SMILES for N-[[4-(2-chloro-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-6-yl)phenoxy]methyl]-1-imidazol-1-yl-N-methoxymethanamine is CON(COc1ccc(C2CCCCc3c2[nH]c2ccc(Cl)cc32)cc1)Cn1ccnc1.

What is the InChIKey of N-[[4-(2-chloro-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-6-yl)phenoxy]methyl]-1-imidazol-1-yl-N-methoxymethanamine?

The InChIKey is MZEBICMTKBSSFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN4O2/c1-31-30(16-29-13-12-27-15-29)17-32-20-9-6-18(7-10-20)21-4-2-3-5-22-23-14-19(26)8-11-24(23)28-25(21)22/h6-15,21,28H,2-5,16-17H2,1H3.

What are the key properties of N-[[4-(2-chloro-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-6-yl)phenoxy]methyl]-1-imidazol-1-yl-N-methoxymethanamine?

N-[[4-(2-chloro-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-6-yl)phenoxy]methyl]-1-imidazol-1-yl-N-methoxymethanamine has a molecular weight of 450.97 g/mol, XLogP of 5.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(2-chloro-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-6-yl)phenoxy]methyl]-1-imidazol-1-yl-N-methoxymethanamine is sourced from PubChem (CID 118081892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).