6-fluoro-N,N-dimethyl-1'-[(1E)-1-methylsulfanylbuta-1,3-dien-2-yl]spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine

C23H29FN2OS — CID 143652448

About 6-fluoro-N,N-dimethyl-1'-[(1E)-1-methylsulfanylbuta-1,3-dien-2-yl]spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine

6-fluoro-N,N-dimethyl-1'-[(1E)-1-methylsulfanylbuta-1,3-dien-2-yl]spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine (PubChem CID 143652448) has the molecular formula C23H29FN2OS and a molecular weight of 400.56 g/mol. Its IUPAC name is 6-fluoro-N,N-dimethyl-1'-[(1E)-1-methylsulfanylbuta-1,3-dien-2-yl]spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine.

Molecular Properties

• Compound Name: 6-fluoro-N,N-dimethyl-1'-[(1E)-1-methylsulfanylbuta-1,3-dien-2-yl]spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine
• PubChem CID: 143652448
• Molecular Formula: C23H29FN2OS
• Molecular Weight: 400.56 g/mol
• Exact Mass: 400.20
• IUPAC Name: 6-fluoro-N,N-dimethyl-1'-[(1E)-1-methylsulfanylbuta-1,3-dien-2-yl]spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine
• SMILES: C=C/C(=C\SC)C1(N(C)C)CCC2(CC1)OCCc1c2[nH]c2ccc(F)cc12
• InChI: InChI=1S/C23H29FN2OS/c1-5-16(15-28-4)22(26(2)3)9-11-23(12-10-22)21-18(8-13-27-23)19-14-17(24)6-7-20(19)25-21/h5-7,14-15,25H,1,8-13H2,2-4H3/b16-15+
• InChIKey: PDNAPYWCYYLPMU-FOCLMDBBSA-N
• XLogP: 5.38
• TPSA: 28.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	400.56
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-N,N-dimethyl-1'-[(1E)-1-methylsulfanylbuta-1,3-dien-2-yl]spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine?

The IUPAC name of 6-fluoro-N,N-dimethyl-1'-[(1E)-1-methylsulfanylbuta-1,3-dien-2-yl]spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine (CID 143652448) is 6-fluoro-N,N-dimethyl-1'-[(1E)-1-methylsulfanylbuta-1,3-dien-2-yl]spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine.

What is the SMILES notation for 6-fluoro-N,N-dimethyl-1'-[(1E)-1-methylsulfanylbuta-1,3-dien-2-yl]spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine?

The canonical SMILES for 6-fluoro-N,N-dimethyl-1'-[(1E)-1-methylsulfanylbuta-1,3-dien-2-yl]spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine is C=C/C(=C\SC)C1(N(C)C)CCC2(CC1)OCCc1c2[nH]c2ccc(F)cc12.

What is the InChIKey of 6-fluoro-N,N-dimethyl-1'-[(1E)-1-methylsulfanylbuta-1,3-dien-2-yl]spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine?

The InChIKey is PDNAPYWCYYLPMU-FOCLMDBBSA-N. The full InChI is InChI=1S/C23H29FN2OS/c1-5-16(15-28-4)22(26(2)3)9-11-23(12-10-22)21-18(8-13-27-23)19-14-17(24)6-7-20(19)25-21/h5-7,14-15,25H,1,8-13H2,2-4H3/b16-15+.

What are the key properties of 6-fluoro-N,N-dimethyl-1'-[(1E)-1-methylsulfanylbuta-1,3-dien-2-yl]spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine?

6-fluoro-N,N-dimethyl-1'-[(1E)-1-methylsulfanylbuta-1,3-dien-2-yl]spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine has a molecular weight of 400.56 g/mol, XLogP of 5.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-fluoro-N,N-dimethyl-1'-[(1E)-1-methylsulfanylbuta-1,3-dien-2-yl]spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine is sourced from PubChem (CID 143652448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).