(3S)-9-[(2,5-dimethylphenyl)methyl]-N,N-dimethyl-1,2,3,4-tetrahydrocarbazol-3-amine

C₂₃H₂₈N₂ — CID 159511691

About (3S)-9-[(2,5-dimethylphenyl)methyl]-N,N-dimethyl-1,2,3,4-tetrahydrocarbazol-3-amine

(3S)-9-[(2,5-dimethylphenyl)methyl]-N,N-dimethyl-1,2,3,4-tetrahydrocarbazol-3-amine (PubChem CID 159511691) has the molecular formula C₂₃H₂₈N₂ and a molecular weight of 332.49 g/mol. Its IUPAC name is (3S)-9-[(2,5-dimethylphenyl)methyl]-N,N-dimethyl-1,2,3,4-tetrahydrocarbazol-3-amine.

Molecular Properties

• Compound Name: (3S)-9-[(2,5-dimethylphenyl)methyl]-N,N-dimethyl-1,2,3,4-tetrahydrocarbazol-3-amine
• PubChem CID: 159511691
• Molecular Formula: C₂₃H₂₈N₂
• Molecular Weight: 332.49 g/mol
• Exact Mass: 332.23
• IUPAC Name: (3S)-9-[(2,5-dimethylphenyl)methyl]-N,N-dimethyl-1,2,3,4-tetrahydrocarbazol-3-amine
• SMILES: Cc1ccc(C)c(Cn2c3c(c4ccccc42)C[C@@H](N(C)C)CC3)c1
• InChI: InChI=1S/C23H28N2/c1-16-9-10-17(2)18(13-16)15-25-22-8-6-5-7-20(22)21-14-19(24(3)4)11-12-23(21)25/h5-10,13,19H,11-12,14-15H2,1-4H3/t19-/m0/s1
• InChIKey: MARKOSMEWPTGFV-IBGZPJMESA-N
• XLogP: 4.73
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	332.49
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-9-[(2,5-dimethylphenyl)methyl]-N,N-dimethyl-1,2,3,4-tetrahydrocarbazol-3-amine?

The IUPAC name of (3S)-9-[(2,5-dimethylphenyl)methyl]-N,N-dimethyl-1,2,3,4-tetrahydrocarbazol-3-amine (CID 159511691) is (3S)-9-[(2,5-dimethylphenyl)methyl]-N,N-dimethyl-1,2,3,4-tetrahydrocarbazol-3-amine.

What is the SMILES notation for (3S)-9-[(2,5-dimethylphenyl)methyl]-N,N-dimethyl-1,2,3,4-tetrahydrocarbazol-3-amine?

The canonical SMILES for (3S)-9-[(2,5-dimethylphenyl)methyl]-N,N-dimethyl-1,2,3,4-tetrahydrocarbazol-3-amine is Cc1ccc(C)c(Cn2c3c(c4ccccc42)C[C@@H](N(C)C)CC3)c1.

What is the InChIKey of (3S)-9-[(2,5-dimethylphenyl)methyl]-N,N-dimethyl-1,2,3,4-tetrahydrocarbazol-3-amine?

The InChIKey is MARKOSMEWPTGFV-IBGZPJMESA-N. The full InChI is InChI=1S/C23H28N2/c1-16-9-10-17(2)18(13-16)15-25-22-8-6-5-7-20(22)21-14-19(24(3)4)11-12-23(21)25/h5-10,13,19H,11-12,14-15H2,1-4H3/t19-/m0/s1.

What are the key properties of (3S)-9-[(2,5-dimethylphenyl)methyl]-N,N-dimethyl-1,2,3,4-tetrahydrocarbazol-3-amine?

(3S)-9-[(2,5-dimethylphenyl)methyl]-N,N-dimethyl-1,2,3,4-tetrahydrocarbazol-3-amine has a molecular weight of 332.49 g/mol, XLogP of 4.73, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-9-[(2,5-dimethylphenyl)methyl]-N,N-dimethyl-1,2,3,4-tetrahydrocarbazol-3-amine is sourced from PubChem (CID 159511691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159511691 — identifiers, structure, computed properties (public domain)

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