(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(4-methylindol-1-yl)butan-2-one

C22H22N2O2 — CID 157464161

IUPAC(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(4-methylindol-1-yl)butan-2-one
SMILES[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ccc3c(C)cccc32)cc1C
InChIInChI=1S/C22H22N2O2/c1-15-6-5-7-20-18(15)10-11-24(20)14-22(3,26)21(25)13-17-8-9-19(23-4)16(2)12-17/h5-12,26H,13-14H2,1-3H3/t22-/m0/s1
InChIKeyMCOFHPGLYQLZCY-QFIPXVFZSA-N
MW346.43 g/mol
LogP4.37
Rot. Bonds5

About (3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(4-methylindol-1-yl)butan-2-one

(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(4-methylindol-1-yl)butan-2-one (PubChem CID 157464161) has the molecular formula C22H22N2O2 and a molecular weight of 346.43 g/mol. Its IUPAC name is (3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(4-methylindol-1-yl)butan-2-one.

Molecular Properties

Compound Name(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(4-methylindol-1-yl)butan-2-one
PubChem CID157464161
Molecular FormulaC22H22N2O2
Molecular Weight346.43 g/mol
Exact Mass346.17
IUPAC Name(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(4-methylindol-1-yl)butan-2-one
SMILES[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ccc3c(C)cccc32)cc1C
InChIInChI=1S/C22H22N2O2/c1-15-6-5-7-20-18(15)10-11-24(20)14-22(3,26)21(25)13-17-8-9-19(23-4)16(2)12-17/h5-12,26H,13-14H2,1-3H3/t22-/m0/s1
InChIKeyMCOFHPGLYQLZCY-QFIPXVFZSA-N
XLogP4.37
TPSA46.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 54.37
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)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(4-methylindol-1-yl)butan-2-one?
The IUPAC name of (3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(4-methylindol-1-yl)butan-2-one (CID 157464161) is (3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(4-methylindol-1-yl)butan-2-one.
What is the SMILES notation for (3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(4-methylindol-1-yl)butan-2-one?
The canonical SMILES for (3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(4-methylindol-1-yl)butan-2-one is [C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ccc3c(C)cccc32)cc1C.
What is the InChIKey of (3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(4-methylindol-1-yl)butan-2-one?
The InChIKey is MCOFHPGLYQLZCY-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H22N2O2/c1-15-6-5-7-20-18(15)10-11-24(20)14-22(3,26)21(25)13-17-8-9-19(23-4)16(2)12-17/h5-12,26H,13-14H2,1-3H3/t22-/m0/s1.
What are the key properties of (3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(4-methylindol-1-yl)butan-2-one?
(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(4-methylindol-1-yl)butan-2-one has a molecular weight of 346.43 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(4-methylindol-1-yl)butan-2-one is sourced from PubChem (CID 157464161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).