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

C32H34FN3O2 — CID 140741659

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

[4'-[2-(dimethylamino)-3-fluorophenyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]-(3-methoxyphenyl)methanone (PubChem CID 140741659) has the molecular formula C32H34FN3O2 and a molecular weight of 511.64 g/mol. Its IUPAC name is [4'-[2-(dimethylamino)-3-fluorophenyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]-(3-methoxyphenyl)methanone.

Molecular Properties

• Compound Name: [4'-[2-(dimethylamino)-3-fluorophenyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]-(3-methoxyphenyl)methanone
• PubChem CID: 140741659
• Molecular Formula: C32H34FN3O2
• Molecular Weight: 511.64 g/mol
• Exact Mass: 511.26
• IUPAC Name: [4'-[2-(dimethylamino)-3-fluorophenyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]-(3-methoxyphenyl)methanone
• SMILES: COc1cccc(C(=O)N2CCc3c([nH]c4ccccc34)C23CCC(c2cccc(F)c2N(C)C)CC3)c1
• InChI: InChI=1S/C32H34FN3O2/c1-35(2)29-24(11-7-12-27(29)33)21-14-17-32(18-15-21)30-26(25-10-4-5-13-28(25)34-30)16-19-36(32)31(37)22-8-6-9-23(20-22)38-3/h4-13,20-21,34H,14-19H2,1-3H3
• InChIKey: LFTYUKCHTVLUKR-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 48.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.64
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of [4'-[2-(dimethylamino)-3-fluorophenyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]-(3-methoxyphenyl)methanone (CID 140741659) is [4'-[2-(dimethylamino)-3-fluorophenyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]-(3-methoxyphenyl)methanone.

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

The canonical SMILES for [4'-[2-(dimethylamino)-3-fluorophenyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]-(3-methoxyphenyl)methanone is COc1cccc(C(=O)N2CCc3c([nH]c4ccccc34)C23CCC(c2cccc(F)c2N(C)C)CC3)c1.

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

The InChIKey is LFTYUKCHTVLUKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34FN3O2/c1-35(2)29-24(11-7-12-27(29)33)21-14-17-32(18-15-21)30-26(25-10-4-5-13-28(25)34-30)16-19-36(32)31(37)22-8-6-9-23(20-22)38-3/h4-13,20-21,34H,14-19H2,1-3H3.

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

[4'-[2-(dimethylamino)-3-fluorophenyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]-(3-methoxyphenyl)methanone has a molecular weight of 511.64 g/mol, XLogP of 6.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [4'-[2-(dimethylamino)-3-fluorophenyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]-(3-methoxyphenyl)methanone is sourced from PubChem (CID 140741659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).