6-cyclohexyl-N-[2-(4-nitrophenyl)ethyl]-2,3,4,9-tetrahydro-1H-carbazol-1-amine;hydrochloride

C26H32ClN3O2 — CID 2839197

About 6-cyclohexyl-N-[2-(4-nitrophenyl)ethyl]-2,3,4,9-tetrahydro-1H-carbazol-1-amine;hydrochloride

6-cyclohexyl-N-[2-(4-nitrophenyl)ethyl]-2,3,4,9-tetrahydro-1H-carbazol-1-amine;hydrochloride (PubChem CID 2839197) has the molecular formula C26H32ClN3O2 and a molecular weight of 454.01 g/mol. Its IUPAC name is 6-cyclohexyl-N-[2-(4-nitrophenyl)ethyl]-2,3,4,9-tetrahydro-1H-carbazol-1-amine;hydrochloride.

Molecular Properties

• Compound Name: 6-cyclohexyl-N-[2-(4-nitrophenyl)ethyl]-2,3,4,9-tetrahydro-1H-carbazol-1-amine;hydrochloride
• PubChem CID: 2839197
• Molecular Formula: C26H32ClN3O2
• Molecular Weight: 454.01 g/mol
• Exact Mass: 453.22
• IUPAC Name: 6-cyclohexyl-N-[2-(4-nitrophenyl)ethyl]-2,3,4,9-tetrahydro-1H-carbazol-1-amine;hydrochloride
• SMILES: Cl.O=[N+]([O-])c1ccc(CCNC2CCCc3c2[nH]c2ccc(C4CCCCC4)cc32)cc1
• InChI: InChI=1S/C26H31N3O2.ClH/c30-29(31)21-12-9-18(10-13-21)15-16-27-25-8-4-7-22-23-17-20(19-5-2-1-3-6-19)11-14-24(23)28-26(22)25;/h9-14,17,19,25,27-28H,1-8,15-16H2;1H
• InChIKey: MUMKSKFMFOBWEK-UHFFFAOYSA-N
• XLogP: 6.76
• TPSA: 70.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.01
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-cyclohexyl-N-[2-(4-nitrophenyl)ethyl]-2,3,4,9-tetrahydro-1H-carbazol-1-amine;hydrochloride?

The IUPAC name of 6-cyclohexyl-N-[2-(4-nitrophenyl)ethyl]-2,3,4,9-tetrahydro-1H-carbazol-1-amine;hydrochloride (CID 2839197) is 6-cyclohexyl-N-[2-(4-nitrophenyl)ethyl]-2,3,4,9-tetrahydro-1H-carbazol-1-amine;hydrochloride.

What is the SMILES notation for 6-cyclohexyl-N-[2-(4-nitrophenyl)ethyl]-2,3,4,9-tetrahydro-1H-carbazol-1-amine;hydrochloride?

The canonical SMILES for 6-cyclohexyl-N-[2-(4-nitrophenyl)ethyl]-2,3,4,9-tetrahydro-1H-carbazol-1-amine;hydrochloride is Cl.O=[N+]([O-])c1ccc(CCNC2CCCc3c2[nH]c2ccc(C4CCCCC4)cc32)cc1.

What is the InChIKey of 6-cyclohexyl-N-[2-(4-nitrophenyl)ethyl]-2,3,4,9-tetrahydro-1H-carbazol-1-amine;hydrochloride?

The InChIKey is MUMKSKFMFOBWEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O2.ClH/c30-29(31)21-12-9-18(10-13-21)15-16-27-25-8-4-7-22-23-17-20(19-5-2-1-3-6-19)11-14-24(23)28-26(22)25;/h9-14,17,19,25,27-28H,1-8,15-16H2;1H.

What are the key properties of 6-cyclohexyl-N-[2-(4-nitrophenyl)ethyl]-2,3,4,9-tetrahydro-1H-carbazol-1-amine;hydrochloride?

6-cyclohexyl-N-[2-(4-nitrophenyl)ethyl]-2,3,4,9-tetrahydro-1H-carbazol-1-amine;hydrochloride has a molecular weight of 454.01 g/mol, XLogP of 6.76, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-cyclohexyl-N-[2-(4-nitrophenyl)ethyl]-2,3,4,9-tetrahydro-1H-carbazol-1-amine;hydrochloride is sourced from PubChem (CID 2839197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).