(3S)-1-(3-chloro-4-isocyanophenyl)-4-(5-fluoro-6-phenylindol-1-yl)-3-hydroxy-3-methylbutan-2-one

C26H20ClFN2O2 — CID 147924096

IUPAC(3S)-1-(3-chloro-4-isocyanophenyl)-4-(5-fluoro-6-phenylindol-1-yl)-3-hydroxy-3-methylbutan-2-one
SMILES[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ccc3cc(F)c(-c4ccccc4)cc32)cc1Cl
InChIInChI=1S/C26H20ClFN2O2/c1-26(32,25(31)13-17-8-9-23(29-2)21(27)12-17)16-30-11-10-19-14-22(28)20(15-24(19)30)18-6-4-3-5-7-18/h3-12,14-15,32H,13,16H2,1H3/t26-/m0/s1
InChIKeyIIOZMOPYCBUNFK-SANMLTNESA-N
MW446.91 g/mol
LogP6.21
Rot. Bonds6

About (3S)-1-(3-chloro-4-isocyanophenyl)-4-(5-fluoro-6-phenylindol-1-yl)-3-hydroxy-3-methylbutan-2-one

(3S)-1-(3-chloro-4-isocyanophenyl)-4-(5-fluoro-6-phenylindol-1-yl)-3-hydroxy-3-methylbutan-2-one (PubChem CID 147924096) has the molecular formula C26H20ClFN2O2 and a molecular weight of 446.91 g/mol. Its IUPAC name is (3S)-1-(3-chloro-4-isocyanophenyl)-4-(5-fluoro-6-phenylindol-1-yl)-3-hydroxy-3-methylbutan-2-one.

Molecular Properties

Compound Name(3S)-1-(3-chloro-4-isocyanophenyl)-4-(5-fluoro-6-phenylindol-1-yl)-3-hydroxy-3-methylbutan-2-one
PubChem CID147924096
Molecular FormulaC26H20ClFN2O2
Molecular Weight446.91 g/mol
Exact Mass446.12
IUPAC Name(3S)-1-(3-chloro-4-isocyanophenyl)-4-(5-fluoro-6-phenylindol-1-yl)-3-hydroxy-3-methylbutan-2-one
SMILES[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ccc3cc(F)c(-c4ccccc4)cc32)cc1Cl
InChIInChI=1S/C26H20ClFN2O2/c1-26(32,25(31)13-17-8-9-23(29-2)21(27)12-17)16-30-11-10-19-14-22(28)20(15-24(19)30)18-6-4-3-5-7-18/h3-12,14-15,32H,13,16H2,1H3/t26-/m0/s1
InChIKeyIIOZMOPYCBUNFK-SANMLTNESA-N
XLogP6.21
TPSA46.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.91
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3-chloro-4-isocyanophenyl)-4-(5-fluoro-6-phenylindol-1-yl)-3-hydroxy-3-methylbutan-2-one?
The IUPAC name of (3S)-1-(3-chloro-4-isocyanophenyl)-4-(5-fluoro-6-phenylindol-1-yl)-3-hydroxy-3-methylbutan-2-one (CID 147924096) is (3S)-1-(3-chloro-4-isocyanophenyl)-4-(5-fluoro-6-phenylindol-1-yl)-3-hydroxy-3-methylbutan-2-one.
What is the SMILES notation for (3S)-1-(3-chloro-4-isocyanophenyl)-4-(5-fluoro-6-phenylindol-1-yl)-3-hydroxy-3-methylbutan-2-one?
The canonical SMILES for (3S)-1-(3-chloro-4-isocyanophenyl)-4-(5-fluoro-6-phenylindol-1-yl)-3-hydroxy-3-methylbutan-2-one is [C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ccc3cc(F)c(-c4ccccc4)cc32)cc1Cl.
What is the InChIKey of (3S)-1-(3-chloro-4-isocyanophenyl)-4-(5-fluoro-6-phenylindol-1-yl)-3-hydroxy-3-methylbutan-2-one?
The InChIKey is IIOZMOPYCBUNFK-SANMLTNESA-N. The full InChI is InChI=1S/C26H20ClFN2O2/c1-26(32,25(31)13-17-8-9-23(29-2)21(27)12-17)16-30-11-10-19-14-22(28)20(15-24(19)30)18-6-4-3-5-7-18/h3-12,14-15,32H,13,16H2,1H3/t26-/m0/s1.
What are the key properties of (3S)-1-(3-chloro-4-isocyanophenyl)-4-(5-fluoro-6-phenylindol-1-yl)-3-hydroxy-3-methylbutan-2-one?
(3S)-1-(3-chloro-4-isocyanophenyl)-4-(5-fluoro-6-phenylindol-1-yl)-3-hydroxy-3-methylbutan-2-one has a molecular weight of 446.91 g/mol, XLogP of 6.21, 6 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)-4-(5-fluoro-6-phenylindol-1-yl)-3-hydroxy-3-methylbutan-2-one is sourced from PubChem (CID 147924096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).