[1'-(dimethylamino)-1'-(3-fluorophenyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]-(3,4,5-trimethoxyphenyl)methanone

C34H38FN3O4 — CID 11956856

About [1'-(dimethylamino)-1'-(3-fluorophenyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]-(3,4,5-trimethoxyphenyl)methanone

[1'-(dimethylamino)-1'-(3-fluorophenyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 11956856) has the molecular formula C34H38FN3O4 and a molecular weight of 571.69 g/mol. Its IUPAC name is [1'-(dimethylamino)-1'-(3-fluorophenyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

• Compound Name: [1'-(dimethylamino)-1'-(3-fluorophenyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]-(3,4,5-trimethoxyphenyl)methanone
• PubChem CID: 11956856
• Molecular Formula: C34H38FN3O4
• Molecular Weight: 571.69 g/mol
• Exact Mass: 571.28
• IUPAC Name: [1'-(dimethylamino)-1'-(3-fluorophenyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]-(3,4,5-trimethoxyphenyl)methanone
• SMILES: COc1cc(C(=O)N2CCc3c([nH]c4ccccc34)C23CCC(c2cccc(F)c2)(N(C)C)CC3)cc(OC)c1OC
• InChI: InChI=1S/C34H38FN3O4/c1-37(2)33(23-9-8-10-24(35)21-23)14-16-34(17-15-33)31-26(25-11-6-7-12-27(25)36-31)13-18-38(34)32(39)22-19-28(40-3)30(42-5)29(20-22)41-4/h6-12,19-21,36H,13-18H2,1-5H3
• InChIKey: AFDHSTCKUNXBGJ-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 67.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.69
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [1'-(dimethylamino)-1'-(3-fluorophenyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]-(3,4,5-trimethoxyphenyl)methanone?

The IUPAC name of [1'-(dimethylamino)-1'-(3-fluorophenyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]-(3,4,5-trimethoxyphenyl)methanone (CID 11956856) is [1'-(dimethylamino)-1'-(3-fluorophenyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]-(3,4,5-trimethoxyphenyl)methanone.

What is the SMILES notation for [1'-(dimethylamino)-1'-(3-fluorophenyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]-(3,4,5-trimethoxyphenyl)methanone?

The canonical SMILES for [1'-(dimethylamino)-1'-(3-fluorophenyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]-(3,4,5-trimethoxyphenyl)methanone is COc1cc(C(=O)N2CCc3c([nH]c4ccccc34)C23CCC(c2cccc(F)c2)(N(C)C)CC3)cc(OC)c1OC.

What is the InChIKey of [1'-(dimethylamino)-1'-(3-fluorophenyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]-(3,4,5-trimethoxyphenyl)methanone?

The InChIKey is AFDHSTCKUNXBGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38FN3O4/c1-37(2)33(23-9-8-10-24(35)21-23)14-16-34(17-15-33)31-26(25-11-6-7-12-27(25)36-31)13-18-38(34)32(39)22-19-28(40-3)30(42-5)29(20-22)41-4/h6-12,19-21,36H,13-18H2,1-5H3.

What are the key properties of [1'-(dimethylamino)-1'-(3-fluorophenyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]-(3,4,5-trimethoxyphenyl)methanone?

[1'-(dimethylamino)-1'-(3-fluorophenyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 571.69 g/mol, XLogP of 6.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1'-(dimethylamino)-1'-(3-fluorophenyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 11956856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).