(3S)-1-(3-chloro-4-isocyanophenyl)-4-(6-fluoroindol-1-yl)-3-hydroxy-3-methylbutan-2-one

C20H16ClFN2O2 — CID 147625900

IUPAC(3S)-1-(3-chloro-4-isocyanophenyl)-4-(6-fluoroindol-1-yl)-3-hydroxy-3-methylbutan-2-one
SMILES[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ccc3ccc(F)cc32)cc1Cl
InChIInChI=1S/C20H16ClFN2O2/c1-20(26,12-24-8-7-14-4-5-15(22)11-18(14)24)19(25)10-13-3-6-17(23-2)16(21)9-13/h3-9,11,26H,10,12H2,1H3/t20-/m0/s1
InChIKeyGETPLYBBERGZJU-FQEVSTJZSA-N
MW370.81 g/mol
LogP4.55
Rot. Bonds5

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

(3S)-1-(3-chloro-4-isocyanophenyl)-4-(6-fluoroindol-1-yl)-3-hydroxy-3-methylbutan-2-one (PubChem CID 147625900) has the molecular formula C20H16ClFN2O2 and a molecular weight of 370.81 g/mol. Its IUPAC name is (3S)-1-(3-chloro-4-isocyanophenyl)-4-(6-fluoroindol-1-yl)-3-hydroxy-3-methylbutan-2-one.

Molecular Properties

Compound Name(3S)-1-(3-chloro-4-isocyanophenyl)-4-(6-fluoroindol-1-yl)-3-hydroxy-3-methylbutan-2-one
PubChem CID147625900
Molecular FormulaC20H16ClFN2O2
Molecular Weight370.81 g/mol
Exact Mass370.09
IUPAC Name(3S)-1-(3-chloro-4-isocyanophenyl)-4-(6-fluoroindol-1-yl)-3-hydroxy-3-methylbutan-2-one
SMILES[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ccc3ccc(F)cc32)cc1Cl
InChIInChI=1S/C20H16ClFN2O2/c1-20(26,12-24-8-7-14-4-5-15(22)11-18(14)24)19(25)10-13-3-6-17(23-2)16(21)9-13/h3-9,11,26H,10,12H2,1H3/t20-/m0/s1
InChIKeyGETPLYBBERGZJU-FQEVSTJZSA-N
XLogP4.55
TPSA46.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.81
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S)-1-(3-chloro-4-isocyanophenyl)-4-(6-fluoroindol-1-yl)-3-hydroxy-3-methylbutan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3-chloro-4-isocyanophenyl)-4-(6-fluoroindol-1-yl)-3-hydroxy-3-methylbutan-2-one?
The IUPAC name of (3S)-1-(3-chloro-4-isocyanophenyl)-4-(6-fluoroindol-1-yl)-3-hydroxy-3-methylbutan-2-one (CID 147625900) is (3S)-1-(3-chloro-4-isocyanophenyl)-4-(6-fluoroindol-1-yl)-3-hydroxy-3-methylbutan-2-one.
What is the SMILES notation for (3S)-1-(3-chloro-4-isocyanophenyl)-4-(6-fluoroindol-1-yl)-3-hydroxy-3-methylbutan-2-one?
The canonical SMILES for (3S)-1-(3-chloro-4-isocyanophenyl)-4-(6-fluoroindol-1-yl)-3-hydroxy-3-methylbutan-2-one is [C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ccc3ccc(F)cc32)cc1Cl.
What is the InChIKey of (3S)-1-(3-chloro-4-isocyanophenyl)-4-(6-fluoroindol-1-yl)-3-hydroxy-3-methylbutan-2-one?
The InChIKey is GETPLYBBERGZJU-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H16ClFN2O2/c1-20(26,12-24-8-7-14-4-5-15(22)11-18(14)24)19(25)10-13-3-6-17(23-2)16(21)9-13/h3-9,11,26H,10,12H2,1H3/t20-/m0/s1.
What are the key properties of (3S)-1-(3-chloro-4-isocyanophenyl)-4-(6-fluoroindol-1-yl)-3-hydroxy-3-methylbutan-2-one?
(3S)-1-(3-chloro-4-isocyanophenyl)-4-(6-fluoroindol-1-yl)-3-hydroxy-3-methylbutan-2-one has a molecular weight of 370.81 g/mol, XLogP of 4.55, 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-(6-fluoroindol-1-yl)-3-hydroxy-3-methylbutan-2-one is sourced from PubChem (CID 147625900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).