(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(3-methylcarbazol-9-yl)butan-2-one

C25H21ClN2O2 — CID 158467360

About (3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(3-methylcarbazol-9-yl)butan-2-one

(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(3-methylcarbazol-9-yl)butan-2-one (PubChem CID 158467360) has the molecular formula C25H21ClN2O2 and a molecular weight of 416.91 g/mol. Its IUPAC name is (3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(3-methylcarbazol-9-yl)butan-2-one.

Molecular Properties

• Compound Name: (3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(3-methylcarbazol-9-yl)butan-2-one
• PubChem CID: 158467360
• Molecular Formula: C25H21ClN2O2
• Molecular Weight: 416.91 g/mol
• Exact Mass: 416.13
• IUPAC Name: (3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(3-methylcarbazol-9-yl)butan-2-one
• SMILES: [C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2c3ccccc3c3cc(C)ccc32)cc1Cl
• InChI: InChI=1S/C25H21ClN2O2/c1-16-8-11-23-19(12-16)18-6-4-5-7-22(18)28(23)15-25(2,30)24(29)14-17-9-10-21(27-3)20(26)13-17/h4-13,30H,14-15H2,1-2H3/t25-/m0/s1
• InChIKey: HOOYXVVZAGWDPR-VWLOTQADSA-N
• XLogP: 5.87
• TPSA: 46.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.91
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(3-methylcarbazol-9-yl)butan-2-one?

The IUPAC name of (3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(3-methylcarbazol-9-yl)butan-2-one (CID 158467360) is (3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(3-methylcarbazol-9-yl)butan-2-one.

What is the SMILES notation for (3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(3-methylcarbazol-9-yl)butan-2-one?

The canonical SMILES for (3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(3-methylcarbazol-9-yl)butan-2-one is [C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2c3ccccc3c3cc(C)ccc32)cc1Cl.

What is the InChIKey of (3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(3-methylcarbazol-9-yl)butan-2-one?

The InChIKey is HOOYXVVZAGWDPR-VWLOTQADSA-N. The full InChI is InChI=1S/C25H21ClN2O2/c1-16-8-11-23-19(12-16)18-6-4-5-7-22(18)28(23)15-25(2,30)24(29)14-17-9-10-21(27-3)20(26)13-17/h4-13,30H,14-15H2,1-2H3/t25-/m0/s1.

What are the key properties of (3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(3-methylcarbazol-9-yl)butan-2-one?

(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(3-methylcarbazol-9-yl)butan-2-one has a molecular weight of 416.91 g/mol, XLogP of 5.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(3-methylcarbazol-9-yl)butan-2-one is sourced from PubChem (CID 158467360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).