(4R)-4-(2-methyl-1H-indol-3-yl)-4-phenylbutan-2-one

C19H19NO — CID 101252963

IUPAC(4R)-4-(2-methyl-1H-indol-3-yl)-4-phenylbutan-2-one
SMILESCC(=O)C[C@H](c1ccccc1)c1c(C)[nH]c2ccccc12
InChIInChI=1S/C19H19NO/c1-13(21)12-17(15-8-4-3-5-9-15)19-14(2)20-18-11-7-6-10-16(18)19/h3-11,17,20H,12H2,1-2H3/t17-/m1/s1
InChIKeyICYNSXNBBGFKBX-QGZVFWFLSA-N
MW277.37 g/mol
LogP4.59
Rot. Bonds4

About (4R)-4-(2-methyl-1H-indol-3-yl)-4-phenylbutan-2-one

(4R)-4-(2-methyl-1H-indol-3-yl)-4-phenylbutan-2-one (PubChem CID 101252963) has the molecular formula C19H19NO and a molecular weight of 277.37 g/mol. Its IUPAC name is (4R)-4-(2-methyl-1H-indol-3-yl)-4-phenylbutan-2-one.

Molecular Properties

Compound Name(4R)-4-(2-methyl-1H-indol-3-yl)-4-phenylbutan-2-one
PubChem CID101252963
Molecular FormulaC19H19NO
Molecular Weight277.37 g/mol
Exact Mass277.15
IUPAC Name(4R)-4-(2-methyl-1H-indol-3-yl)-4-phenylbutan-2-one
SMILESCC(=O)C[C@H](c1ccccc1)c1c(C)[nH]c2ccccc12
InChIInChI=1S/C19H19NO/c1-13(21)12-17(15-8-4-3-5-9-15)19-14(2)20-18-11-7-6-10-16(18)19/h3-11,17,20H,12H2,1-2H3/t17-/m1/s1
InChIKeyICYNSXNBBGFKBX-QGZVFWFLSA-N
XLogP4.59
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-(2-methyl-1H-indol-3-yl)-1,3-diphenylpropan-1-one
CID 101252964
4-(2-methyl-1H-indol-3-yl)octan-2-one
CID 102114646
3-(4-chlorophenyl)-1-(3-methoxyphenyl)-3-(2-methyl-1H-indol-3-yl)propan-1-one
CID 11611112
4-phenyl-4-(2,4,6-trimethylphenyl)butan-2-one
CID 102313835
2-methoxy-2-(2-methyl-1H-indol-3-yl)acetic acid
CID 70231951
(2R,3S)-3-(2-methyl-1H-indol-3-yl)-3-phenylpropane-1,2-diol
CID 102355251
2-amino-2-(2-methyl-1H-indol-3-yl)acetamide
CID 116850760
2-(2-methyl-1H-indol-3-yl)-4-(4-methylphenyl)-4-oxobutanoic acid
CID 2988001
(2R)-2-(2-methyl-1H-indol-3-yl)-4-(4-methylphenyl)-4-oxobutanoic acid
CID 7248245
dimethyl 2-(2-methyl-1H-indol-3-yl)propanedioate
CID 10967266
4-amino-2,2-dimethyl-4-(2-methyl-1H-indol-3-yl)butanoic acid
CID 116938506
4-[dimethylamino-(2-methyl-1H-indol-3-yl)methyl]benzoic acid
CID 110453404

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(2-methyl-1H-indol-3-yl)-4-phenylbutan-2-one?
The IUPAC name of (4R)-4-(2-methyl-1H-indol-3-yl)-4-phenylbutan-2-one (CID 101252963) is (4R)-4-(2-methyl-1H-indol-3-yl)-4-phenylbutan-2-one.
What is the SMILES notation for (4R)-4-(2-methyl-1H-indol-3-yl)-4-phenylbutan-2-one?
The canonical SMILES for (4R)-4-(2-methyl-1H-indol-3-yl)-4-phenylbutan-2-one is CC(=O)C[C@H](c1ccccc1)c1c(C)[nH]c2ccccc12.
What is the InChIKey of (4R)-4-(2-methyl-1H-indol-3-yl)-4-phenylbutan-2-one?
The InChIKey is ICYNSXNBBGFKBX-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H19NO/c1-13(21)12-17(15-8-4-3-5-9-15)19-14(2)20-18-11-7-6-10-16(18)19/h3-11,17,20H,12H2,1-2H3/t17-/m1/s1.
What are the key properties of (4R)-4-(2-methyl-1H-indol-3-yl)-4-phenylbutan-2-one?
(4R)-4-(2-methyl-1H-indol-3-yl)-4-phenylbutan-2-one has a molecular weight of 277.37 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(2-methyl-1H-indol-3-yl)-4-phenylbutan-2-one is sourced from PubChem (CID 101252963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).