(3S)-1-(3-chloro-4-isocyanophenyl)-4-(3-fluorocarbazol-9-yl)-3-hydroxy-3-methylbutan-2-one

C24H18ClFN2O2 — CID 147943179

IUPAC(3S)-1-(3-chloro-4-isocyanophenyl)-4-(3-fluorocarbazol-9-yl)-3-hydroxy-3-methylbutan-2-one
SMILES[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2c3ccccc3c3cc(F)ccc32)cc1Cl
InChIInChI=1S/C24H18ClFN2O2/c1-24(30,23(29)12-15-7-9-20(27-2)19(25)11-15)14-28-21-6-4-3-5-17(21)18-13-16(26)8-10-22(18)28/h3-11,13,30H,12,14H2,1H3/t24-/m0/s1
InChIKeyIMDQQKQWRROQDP-DEOSSOPVSA-N
MW420.87 g/mol
LogP5.70
Rot. Bonds5

About (3S)-1-(3-chloro-4-isocyanophenyl)-4-(3-fluorocarbazol-9-yl)-3-hydroxy-3-methylbutan-2-one

(3S)-1-(3-chloro-4-isocyanophenyl)-4-(3-fluorocarbazol-9-yl)-3-hydroxy-3-methylbutan-2-one (PubChem CID 147943179) has the molecular formula C24H18ClFN2O2 and a molecular weight of 420.87 g/mol. Its IUPAC name is (3S)-1-(3-chloro-4-isocyanophenyl)-4-(3-fluorocarbazol-9-yl)-3-hydroxy-3-methylbutan-2-one.

Molecular Properties

Compound Name(3S)-1-(3-chloro-4-isocyanophenyl)-4-(3-fluorocarbazol-9-yl)-3-hydroxy-3-methylbutan-2-one
PubChem CID147943179
Molecular FormulaC24H18ClFN2O2
Molecular Weight420.87 g/mol
Exact Mass420.10
IUPAC Name(3S)-1-(3-chloro-4-isocyanophenyl)-4-(3-fluorocarbazol-9-yl)-3-hydroxy-3-methylbutan-2-one
SMILES[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2c3ccccc3c3cc(F)ccc32)cc1Cl
InChIInChI=1S/C24H18ClFN2O2/c1-24(30,23(29)12-15-7-9-20(27-2)19(25)11-15)14-28-21-6-4-3-5-17(21)18-13-16(26)8-10-22(18)28/h3-11,13,30H,12,14H2,1H3/t24-/m0/s1
InChIKeyIMDQQKQWRROQDP-DEOSSOPVSA-N
XLogP5.70
TPSA46.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.87
LogP ≤ 55.70
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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Related Compounds

3-[2-(3-Chlorophenyl)-1-methylindol-5-yl]propanoic acid
CID 145954394
9-p-Chlorobenzyl-6-fluoro-3-methyl-1,2,3,4-tetrahydrocarbazol-1-yl-acetic acid
CID 14372530
2-[(3S)-3-[[2-(3-chlorophenyl)acetyl]-methylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid
CID 67205708
2-[3-[[2-(3-Chlorophenyl)acetyl]-methylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid
CID 67428140
2-[9-[1-(3-Chlorophenyl)ethyl]-6-fluoro-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid
CID 67948926
1-(4-Benzyl-4-hydroxypiperidin-1-yl)-3-[5-chloro-2-(4-fluorophenyl)-1-methylindol-3-yl]propan-1-one
CID 70190343
7-[9-[(3-chloro-4-fluorophenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-7-oxoheptanoic acid
CID 89522759
5-[5-Chloro-2-[6-(3-fluorophenyl)hexyl]-1-methylindol-3-yl]-3-methylpentanoic acid
CID 146429403
(3S)-4-(5-fluoro-6-phenylindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one
CID 146896813
(3S)-1-(3-chloro-4-isocyanophenyl)-4-(3-fluoroindol-1-yl)-3-hydroxy-3-methylbutan-2-one
CID 147004045
(3S)-4-(5-fluoroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one
CID 147062978
(3R)-4-(5-fluoroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one
CID 147062979

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3-chloro-4-isocyanophenyl)-4-(3-fluorocarbazol-9-yl)-3-hydroxy-3-methylbutan-2-one?
The IUPAC name of (3S)-1-(3-chloro-4-isocyanophenyl)-4-(3-fluorocarbazol-9-yl)-3-hydroxy-3-methylbutan-2-one (CID 147943179) is (3S)-1-(3-chloro-4-isocyanophenyl)-4-(3-fluorocarbazol-9-yl)-3-hydroxy-3-methylbutan-2-one.
What is the SMILES notation for (3S)-1-(3-chloro-4-isocyanophenyl)-4-(3-fluorocarbazol-9-yl)-3-hydroxy-3-methylbutan-2-one?
The canonical SMILES for (3S)-1-(3-chloro-4-isocyanophenyl)-4-(3-fluorocarbazol-9-yl)-3-hydroxy-3-methylbutan-2-one is [C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2c3ccccc3c3cc(F)ccc32)cc1Cl.
What is the InChIKey of (3S)-1-(3-chloro-4-isocyanophenyl)-4-(3-fluorocarbazol-9-yl)-3-hydroxy-3-methylbutan-2-one?
The InChIKey is IMDQQKQWRROQDP-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H18ClFN2O2/c1-24(30,23(29)12-15-7-9-20(27-2)19(25)11-15)14-28-21-6-4-3-5-17(21)18-13-16(26)8-10-22(18)28/h3-11,13,30H,12,14H2,1H3/t24-/m0/s1.
What are the key properties of (3S)-1-(3-chloro-4-isocyanophenyl)-4-(3-fluorocarbazol-9-yl)-3-hydroxy-3-methylbutan-2-one?
(3S)-1-(3-chloro-4-isocyanophenyl)-4-(3-fluorocarbazol-9-yl)-3-hydroxy-3-methylbutan-2-one has a molecular weight of 420.87 g/mol, XLogP of 5.70, 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)-4-(3-fluorocarbazol-9-yl)-3-hydroxy-3-methylbutan-2-one is sourced from PubChem (CID 147943179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).