6-butyl-3-[(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)methyl]-2,3,4,9-tetrahydro-1H-carbazole

C28H34N2 — CID 54427989

About 6-butyl-3-[(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)methyl]-2,3,4,9-tetrahydro-1H-carbazole

6-butyl-3-[(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)methyl]-2,3,4,9-tetrahydro-1H-carbazole (PubChem CID 54427989) has the molecular formula C28H34N2 and a molecular weight of 398.59 g/mol. Its IUPAC name is 6-butyl-3-[(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)methyl]-2,3,4,9-tetrahydro-1H-carbazole.

Molecular Properties

• Compound Name: 6-butyl-3-[(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)methyl]-2,3,4,9-tetrahydro-1H-carbazole
• PubChem CID: 54427989
• Molecular Formula: C28H34N2
• Molecular Weight: 398.59 g/mol
• Exact Mass: 398.27
• IUPAC Name: 6-butyl-3-[(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)methyl]-2,3,4,9-tetrahydro-1H-carbazole
• SMILES: CCCCc1ccc2[nH]c3c(c2c1)CC(CC1CC(c2ccccc2)=CCN1)CC3
• InChI: InChI=1S/C28H34N2/c1-2-3-7-20-10-12-27-25(17-20)26-18-21(11-13-28(26)30-27)16-24-19-23(14-15-29-24)22-8-5-4-6-9-22/h4-6,8-10,12,14,17,21,24,29-30H,2-3,7,11,13,15-16,18-19H2,1H3
• InChIKey: WFMCTCVYSRPINN-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 27.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	398.59
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-butyl-3-[(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)methyl]-2,3,4,9-tetrahydro-1H-carbazole?

The IUPAC name of 6-butyl-3-[(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)methyl]-2,3,4,9-tetrahydro-1H-carbazole (CID 54427989) is 6-butyl-3-[(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)methyl]-2,3,4,9-tetrahydro-1H-carbazole.

What is the SMILES notation for 6-butyl-3-[(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)methyl]-2,3,4,9-tetrahydro-1H-carbazole?

The canonical SMILES for 6-butyl-3-[(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)methyl]-2,3,4,9-tetrahydro-1H-carbazole is CCCCc1ccc2[nH]c3c(c2c1)CC(CC1CC(c2ccccc2)=CCN1)CC3.

What is the InChIKey of 6-butyl-3-[(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)methyl]-2,3,4,9-tetrahydro-1H-carbazole?

The InChIKey is WFMCTCVYSRPINN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2/c1-2-3-7-20-10-12-27-25(17-20)26-18-21(11-13-28(26)30-27)16-24-19-23(14-15-29-24)22-8-5-4-6-9-22/h4-6,8-10,12,14,17,21,24,29-30H,2-3,7,11,13,15-16,18-19H2,1H3.

What are the key properties of 6-butyl-3-[(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)methyl]-2,3,4,9-tetrahydro-1H-carbazole?

6-butyl-3-[(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)methyl]-2,3,4,9-tetrahydro-1H-carbazole has a molecular weight of 398.59 g/mol, XLogP of 6.45, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 6-butyl-3-[(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)methyl]-2,3,4,9-tetrahydro-1H-carbazole is sourced from PubChem (CID 54427989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).