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

C29H31N3O2 — CID 59803789

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

[1'-(dimethylamino)-1'-phenylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]-(furan-2-yl)methanone (PubChem CID 59803789) has the molecular formula C29H31N3O2 and a molecular weight of 453.59 g/mol. Its IUPAC name is [1'-(dimethylamino)-1'-phenylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]-(furan-2-yl)methanone.

Molecular Properties

• Compound Name: [1'-(dimethylamino)-1'-phenylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]-(furan-2-yl)methanone
• PubChem CID: 59803789
• Molecular Formula: C29H31N3O2
• Molecular Weight: 453.59 g/mol
• Exact Mass: 453.24
• IUPAC Name: [1'-(dimethylamino)-1'-phenylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]-(furan-2-yl)methanone
• SMILES: CN(C)C1(c2ccccc2)CCC2(CC1)c1[nH]c3ccccc3c1CCN2C(=O)c1ccco1
• InChI: InChI=1S/C29H31N3O2/c1-31(2)28(21-9-4-3-5-10-21)15-17-29(18-16-28)26-23(22-11-6-7-12-24(22)30-26)14-19-32(29)27(33)25-13-8-20-34-25/h3-13,20,30H,14-19H2,1-2H3
• InChIKey: GSTORUCGQXKXNU-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 52.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.59
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of [1'-(dimethylamino)-1'-phenylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]-(furan-2-yl)methanone (CID 59803789) is [1'-(dimethylamino)-1'-phenylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]-(furan-2-yl)methanone.

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

The canonical SMILES for [1'-(dimethylamino)-1'-phenylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]-(furan-2-yl)methanone is CN(C)C1(c2ccccc2)CCC2(CC1)c1[nH]c3ccccc3c1CCN2C(=O)c1ccco1.

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

The InChIKey is GSTORUCGQXKXNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O2/c1-31(2)28(21-9-4-3-5-10-21)15-17-29(18-16-28)26-23(22-11-6-7-12-24(22)30-26)14-19-32(29)27(33)25-13-8-20-34-25/h3-13,20,30H,14-19H2,1-2H3.

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

[1'-(dimethylamino)-1'-phenylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]-(furan-2-yl)methanone has a molecular weight of 453.59 g/mol, XLogP of 5.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [1'-(dimethylamino)-1'-phenylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]-(furan-2-yl)methanone is sourced from PubChem (CID 59803789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).