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

C20H16ClFN2O2 — CID 147004045

IUPAC(3S)-1-(3-chloro-4-isocyanophenyl)-4-(3-fluoroindol-1-yl)-3-hydroxy-3-methylbutan-2-one
SMILES[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2cc(F)c3ccccc32)cc1Cl
InChIInChI=1S/C20H16ClFN2O2/c1-20(26,12-24-11-16(22)14-5-3-4-6-18(14)24)19(25)10-13-7-8-17(23-2)15(21)9-13/h3-9,11,26H,10,12H2,1H3/t20-/m0/s1
InChIKeyASPCVZWGONERHJ-FQEVSTJZSA-N
MW370.81 g/mol
LogP4.55
Rot. Bonds5

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

(3S)-1-(3-chloro-4-isocyanophenyl)-4-(3-fluoroindol-1-yl)-3-hydroxy-3-methylbutan-2-one (PubChem CID 147004045) 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-(3-fluoroindol-1-yl)-3-hydroxy-3-methylbutan-2-one.

Molecular Properties

Compound Name(3S)-1-(3-chloro-4-isocyanophenyl)-4-(3-fluoroindol-1-yl)-3-hydroxy-3-methylbutan-2-one
PubChem CID147004045
Molecular FormulaC20H16ClFN2O2
Molecular Weight370.81 g/mol
Exact Mass370.09
IUPAC Name(3S)-1-(3-chloro-4-isocyanophenyl)-4-(3-fluoroindol-1-yl)-3-hydroxy-3-methylbutan-2-one
SMILES[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2cc(F)c3ccccc32)cc1Cl
InChIInChI=1S/C20H16ClFN2O2/c1-20(26,12-24-11-16(22)14-5-3-4-6-18(14)24)19(25)10-13-7-8-17(23-2)15(21)9-13/h3-9,11,26H,10,12H2,1H3/t20-/m0/s1
InChIKeyASPCVZWGONERHJ-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'}

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Related Compounds

6-(5-Chloro-1-methyl-2-pyridin-3-ylindol-3-yl)hexanoic acid
CID 129519
US11261186, Example 475
CID 121447465
3-[5-chloro-1-(4-fluorophenyl)-3-1H-indolyl]propanoic acid
CID 10686998
5-Chloro-1-(4-fluorophenyl)-3-(2-oxo-propyl)indole
CID 21543498
1-[3-chloro-4-[(E)-2-(4-fluoro-1-methylindol-3-yl)ethenyl]phenyl]-3-methylbutan-2-one
CID 58778377
1-[3-chloro-4-[(E)-2-(5-fluoro-1-methylindol-3-yl)ethenyl]phenyl]-3-methylbutan-2-one
CID 58778566
1-[3-chloro-4-[(E)-2-(6-fluoro-1-methylindol-3-yl)ethenyl]phenyl]-3-methylbutan-2-one
CID 58778700
2-(2-Chloro-4-fluorophenyl)-2-(5-fluoroindol-1-yl)acetic acid
CID 70560243
2-(2-Chloro-4-fluorophenyl)-2-indol-1-ylacetic acid
CID 70560511
2-(2-Chloro-4-fluorophenyl)-2-(4-fluoroindol-1-yl)acetic acid
CID 70560769
2-(2-Chloro-4-fluorophenyl)-2-(7-fluoroindol-1-yl)acetic acid
CID 70561338
2-(2-Chloro-4-fluorophenyl)-2-(5-chloroindol-1-yl)acetic acid
CID 70561534

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3-chloro-4-isocyanophenyl)-4-(3-fluoroindol-1-yl)-3-hydroxy-3-methylbutan-2-one?
The IUPAC name of (3S)-1-(3-chloro-4-isocyanophenyl)-4-(3-fluoroindol-1-yl)-3-hydroxy-3-methylbutan-2-one (CID 147004045) is (3S)-1-(3-chloro-4-isocyanophenyl)-4-(3-fluoroindol-1-yl)-3-hydroxy-3-methylbutan-2-one.
What is the SMILES notation for (3S)-1-(3-chloro-4-isocyanophenyl)-4-(3-fluoroindol-1-yl)-3-hydroxy-3-methylbutan-2-one?
The canonical SMILES for (3S)-1-(3-chloro-4-isocyanophenyl)-4-(3-fluoroindol-1-yl)-3-hydroxy-3-methylbutan-2-one is [C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2cc(F)c3ccccc32)cc1Cl.
What is the InChIKey of (3S)-1-(3-chloro-4-isocyanophenyl)-4-(3-fluoroindol-1-yl)-3-hydroxy-3-methylbutan-2-one?
The InChIKey is ASPCVZWGONERHJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H16ClFN2O2/c1-20(26,12-24-11-16(22)14-5-3-4-6-18(14)24)19(25)10-13-7-8-17(23-2)15(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-(3-fluoroindol-1-yl)-3-hydroxy-3-methylbutan-2-one?
(3S)-1-(3-chloro-4-isocyanophenyl)-4-(3-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-(3-fluoroindol-1-yl)-3-hydroxy-3-methylbutan-2-one is sourced from PubChem (CID 147004045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).