(2R)-2-(1H-indol-3-yl)-4-(4-methylphenyl)-4-oxobutanoic acid

C19H17NO3 — CID 927890

IUPAC(2R)-2-(1H-indol-3-yl)-4-(4-methylphenyl)-4-oxobutanoic acid
SMILESCc1ccc(C(=O)C[C@@H](C(=O)O)c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C19H17NO3/c1-12-6-8-13(9-7-12)18(21)10-15(19(22)23)16-11-20-17-5-3-2-4-14(16)17/h2-9,11,15,20H,10H2,1H3,(H,22,23)/t15-/m1/s1
InChIKeyYUHMKRQBVXAVHK-OAHLLOKOSA-N
MW307.35 g/mol
LogP3.92
Rot. Bonds5

About (2R)-2-(1H-indol-3-yl)-4-(4-methylphenyl)-4-oxobutanoic acid

(2R)-2-(1H-indol-3-yl)-4-(4-methylphenyl)-4-oxobutanoic acid (PubChem CID 927890) has the molecular formula C19H17NO3 and a molecular weight of 307.35 g/mol. Its IUPAC name is (2R)-2-(1H-indol-3-yl)-4-(4-methylphenyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-2-(1H-indol-3-yl)-4-(4-methylphenyl)-4-oxobutanoic acid
PubChem CID927890
Molecular FormulaC19H17NO3
Molecular Weight307.35 g/mol
Exact Mass307.12
IUPAC Name(2R)-2-(1H-indol-3-yl)-4-(4-methylphenyl)-4-oxobutanoic acid
SMILESCc1ccc(C(=O)C[C@@H](C(=O)O)c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C19H17NO3/c1-12-6-8-13(9-7-12)18(21)10-15(19(22)23)16-11-20-17-5-3-2-4-14(16)17/h2-9,11,15,20H,10H2,1H3,(H,22,23)/t15-/m1/s1
InChIKeyYUHMKRQBVXAVHK-OAHLLOKOSA-N
XLogP3.92
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2,5-dimethylphenyl)-2-(1H-indol-3-yl)-4-oxobutanoic acid
CID 13077495
2-(1H-indol-3-yl)butanedioic acid
CID 588708
2-(1H-indol-3-yl)-4-(3-methoxyphenyl)-4-oxobutanoic acid
CID 129234967
(2R)-2-(2-methyl-1H-indol-3-yl)-4-(4-methylphenyl)-4-oxobutanoic acid
CID 7248245
2-(2-methyl-1H-indol-3-yl)-4-(4-methylphenyl)-4-oxobutanoic acid
CID 2988001
2-(1H-indol-3-yl)-4-methylpentanoic acid
CID 83644825
4-(4-cyclohexylphenyl)-2-(5-methyl-1H-indol-3-yl)-4-oxobutanoic acid
CID 129225134
(3R)-1-(4-bromophenyl)-3-(1H-indol-3-yl)butan-1-one
CID 16726471
(3S)-1-(4-bromophenyl)-3-(1H-indol-3-yl)butan-1-one
CID 102311824
(3R)-3-(6-methyl-1H-indol-3-yl)-1-phenylbutan-1-one
CID 71519294
4-(2,4-dimethylphenyl)-2-(6-fluoro-1H-indol-3-yl)-4-oxobutanoic acid
CID 147786619
5-cyclohexyl-2-(1H-indol-3-yl)-4-oxopentanoic acid
CID 175403054

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1H-indol-3-yl)-4-(4-methylphenyl)-4-oxobutanoic acid?
The IUPAC name of (2R)-2-(1H-indol-3-yl)-4-(4-methylphenyl)-4-oxobutanoic acid (CID 927890) is (2R)-2-(1H-indol-3-yl)-4-(4-methylphenyl)-4-oxobutanoic acid.
What is the SMILES notation for (2R)-2-(1H-indol-3-yl)-4-(4-methylphenyl)-4-oxobutanoic acid?
The canonical SMILES for (2R)-2-(1H-indol-3-yl)-4-(4-methylphenyl)-4-oxobutanoic acid is Cc1ccc(C(=O)C[C@@H](C(=O)O)c2c[nH]c3ccccc23)cc1.
What is the InChIKey of (2R)-2-(1H-indol-3-yl)-4-(4-methylphenyl)-4-oxobutanoic acid?
The InChIKey is YUHMKRQBVXAVHK-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H17NO3/c1-12-6-8-13(9-7-12)18(21)10-15(19(22)23)16-11-20-17-5-3-2-4-14(16)17/h2-9,11,15,20H,10H2,1H3,(H,22,23)/t15-/m1/s1.
What are the key properties of (2R)-2-(1H-indol-3-yl)-4-(4-methylphenyl)-4-oxobutanoic acid?
(2R)-2-(1H-indol-3-yl)-4-(4-methylphenyl)-4-oxobutanoic acid has a molecular weight of 307.35 g/mol, XLogP of 3.92, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(1H-indol-3-yl)-4-(4-methylphenyl)-4-oxobutanoic acid is sourced from PubChem (CID 927890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).