1-[1'-butyl-1'-(dimethylamino)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]-2-(3,4-dimethoxyphenyl)ethanone

C32H43N3O3 — CID 59198543

About 1-[1'-butyl-1'-(dimethylamino)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]-2-(3,4-dimethoxyphenyl)ethanone

1-[1'-butyl-1'-(dimethylamino)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]-2-(3,4-dimethoxyphenyl)ethanone (PubChem CID 59198543) has the molecular formula C32H43N3O3 and a molecular weight of 517.71 g/mol. Its IUPAC name is 1-[1'-butyl-1'-(dimethylamino)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]-2-(3,4-dimethoxyphenyl)ethanone.

Molecular Properties

• Compound Name: 1-[1'-butyl-1'-(dimethylamino)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]-2-(3,4-dimethoxyphenyl)ethanone
• PubChem CID: 59198543
• Molecular Formula: C32H43N3O3
• Molecular Weight: 517.71 g/mol
• Exact Mass: 517.33
• IUPAC Name: 1-[1'-butyl-1'-(dimethylamino)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]-2-(3,4-dimethoxyphenyl)ethanone
• SMILES: CCCCC1(N(C)C)CCC2(CC1)c1[nH]c3ccccc3c1CCN2C(=O)Cc1ccc(OC)c(OC)c1
• InChI: InChI=1S/C32H43N3O3/c1-6-7-15-31(34(2)3)16-18-32(19-17-31)30-25(24-10-8-9-11-26(24)33-30)14-20-35(32)29(36)22-23-12-13-27(37-4)28(21-23)38-5/h8-13,21,33H,6-7,14-20,22H2,1-5H3
• InChIKey: KIAMOBYCMQKINW-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 57.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.71
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-[1'-butyl-1'-(dimethylamino)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]-2-(3,4-dimethoxyphenyl)ethanone (CID 59198543) is 1-[1'-butyl-1'-(dimethylamino)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]-2-(3,4-dimethoxyphenyl)ethanone.

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

The canonical SMILES for 1-[1'-butyl-1'-(dimethylamino)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]-2-(3,4-dimethoxyphenyl)ethanone is CCCCC1(N(C)C)CCC2(CC1)c1[nH]c3ccccc3c1CCN2C(=O)Cc1ccc(OC)c(OC)c1.

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

The InChIKey is KIAMOBYCMQKINW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N3O3/c1-6-7-15-31(34(2)3)16-18-32(19-17-31)30-25(24-10-8-9-11-26(24)33-30)14-20-35(32)29(36)22-23-12-13-27(37-4)28(21-23)38-5/h8-13,21,33H,6-7,14-20,22H2,1-5H3.

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

1-[1'-butyl-1'-(dimethylamino)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]-2-(3,4-dimethoxyphenyl)ethanone has a molecular weight of 517.71 g/mol, XLogP of 6.07, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1'-butyl-1'-(dimethylamino)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]-2-(3,4-dimethoxyphenyl)ethanone is sourced from PubChem (CID 59198543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).