(4S)-4-methyl-4-[(R)-(2-methyl-1H-indol-3-yl)-(4-methylphenyl)methyl]-2-phenyl-1,3-oxazol-5-one

C27H24N2O2 — CID 71604937

IUPAC(4S)-4-methyl-4-[(R)-(2-methyl-1H-indol-3-yl)-(4-methylphenyl)methyl]-2-phenyl-1,3-oxazol-5-one
SMILESCc1ccc([C@H](c2c(C)[nH]c3ccccc23)[C@]2(C)N=C(c3ccccc3)OC2=O)cc1
InChIInChI=1S/C27H24N2O2/c1-17-13-15-19(16-14-17)24(23-18(2)28-22-12-8-7-11-21(22)23)27(3)26(30)31-25(29-27)20-9-5-4-6-10-20/h4-16,24,28H,1-3H3/t24-,27+/m1/s1
InChIKeyPZUJVONNBDTCAU-SQHAQQRYSA-N
MW408.50 g/mol
LogP5.68
Rot. Bonds4

About (4S)-4-methyl-4-[(R)-(2-methyl-1H-indol-3-yl)-(4-methylphenyl)methyl]-2-phenyl-1,3-oxazol-5-one

(4S)-4-methyl-4-[(R)-(2-methyl-1H-indol-3-yl)-(4-methylphenyl)methyl]-2-phenyl-1,3-oxazol-5-one (PubChem CID 71604937) has the molecular formula C27H24N2O2 and a molecular weight of 408.50 g/mol. Its IUPAC name is (4S)-4-methyl-4-[(R)-(2-methyl-1H-indol-3-yl)-(4-methylphenyl)methyl]-2-phenyl-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4S)-4-methyl-4-[(R)-(2-methyl-1H-indol-3-yl)-(4-methylphenyl)methyl]-2-phenyl-1,3-oxazol-5-one
PubChem CID71604937
Molecular FormulaC27H24N2O2
Molecular Weight408.50 g/mol
Exact Mass408.18
IUPAC Name(4S)-4-methyl-4-[(R)-(2-methyl-1H-indol-3-yl)-(4-methylphenyl)methyl]-2-phenyl-1,3-oxazol-5-one
SMILESCc1ccc([C@H](c2c(C)[nH]c3ccccc23)[C@]2(C)N=C(c3ccccc3)OC2=O)cc1
InChIInChI=1S/C27H24N2O2/c1-17-13-15-19(16-14-17)24(23-18(2)28-22-12-8-7-11-21(22)23)27(3)26(30)31-25(29-27)20-9-5-4-6-10-20/h4-16,24,28H,1-3H3/t24-,27+/m1/s1
InChIKeyPZUJVONNBDTCAU-SQHAQQRYSA-N
XLogP5.68
TPSA54.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.50
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4S)-4-methyl-4-[(R)-(2-methyl-1H-indol-3-yl)-(4-methylphenyl)methyl]-2-phenyl-1,3-oxazol-5-one with MolForge

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Related Compounds

(4S)-4-[(1R)-1-(4-fluorophenyl)prop-2-enyl]-4-methyl-2-phenyl-1,3-oxazol-5-one
CID 102582088
(1R)-2,2,2-trifluoro-1-(2-methyl-1H-indol-3-yl)ethanamine
CID 95447779
3-[(4-chlorophenyl)-(4-methylphenyl)sulfonylmethyl]-2-methyl-1H-indole
CID 56954897
2-methoxy-2-(2-methyl-1H-indol-3-yl)acetic acid
CID 70231951
3-[(4-fluorophenyl)-(2-methyl-1H-indol-3-yl)methyl]-2-methyl-1H-indole
CID 4198221
1-[amino-(2-methyl-1H-indol-3-yl)methyl]cyclobutane-1-carboxylic acid
CID 116944083
(2R)-2-(2-methyl-1H-indol-3-yl)-4-(4-methylphenyl)-4-oxobutanoic acid
CID 7248245
2-methyl-3-[(R)-(4-methylphenyl)-(4-methylpiperidin-1-ium-1-yl)methyl]-1H-indole
CID 7165575
2-(2-methyl-1H-indol-3-yl)-4-(4-methylphenyl)-4-oxobutanoic acid
CID 2988001
2-amino-2-(2-methyl-1H-indol-3-yl)acetamide
CID 116850760
(2R)-3-methyl-2-[(S)-(2-methyl-1H-indol-3-yl)-phenylmethyl]butanal
CID 135007045
4-methyl-N-[naphthalen-2-yl-[(4R)-5-oxo-2-phenyl-4-propan-2-yl-1,3-oxazol-4-yl]methyl]benzenesulfonamide
CID 102173782

Frequently Asked Questions

What is the IUPAC name of (4S)-4-methyl-4-[(R)-(2-methyl-1H-indol-3-yl)-(4-methylphenyl)methyl]-2-phenyl-1,3-oxazol-5-one?
The IUPAC name of (4S)-4-methyl-4-[(R)-(2-methyl-1H-indol-3-yl)-(4-methylphenyl)methyl]-2-phenyl-1,3-oxazol-5-one (CID 71604937) is (4S)-4-methyl-4-[(R)-(2-methyl-1H-indol-3-yl)-(4-methylphenyl)methyl]-2-phenyl-1,3-oxazol-5-one.
What is the SMILES notation for (4S)-4-methyl-4-[(R)-(2-methyl-1H-indol-3-yl)-(4-methylphenyl)methyl]-2-phenyl-1,3-oxazol-5-one?
The canonical SMILES for (4S)-4-methyl-4-[(R)-(2-methyl-1H-indol-3-yl)-(4-methylphenyl)methyl]-2-phenyl-1,3-oxazol-5-one is Cc1ccc([C@H](c2c(C)[nH]c3ccccc23)[C@]2(C)N=C(c3ccccc3)OC2=O)cc1.
What is the InChIKey of (4S)-4-methyl-4-[(R)-(2-methyl-1H-indol-3-yl)-(4-methylphenyl)methyl]-2-phenyl-1,3-oxazol-5-one?
The InChIKey is PZUJVONNBDTCAU-SQHAQQRYSA-N. The full InChI is InChI=1S/C27H24N2O2/c1-17-13-15-19(16-14-17)24(23-18(2)28-22-12-8-7-11-21(22)23)27(3)26(30)31-25(29-27)20-9-5-4-6-10-20/h4-16,24,28H,1-3H3/t24-,27+/m1/s1.
What are the key properties of (4S)-4-methyl-4-[(R)-(2-methyl-1H-indol-3-yl)-(4-methylphenyl)methyl]-2-phenyl-1,3-oxazol-5-one?
(4S)-4-methyl-4-[(R)-(2-methyl-1H-indol-3-yl)-(4-methylphenyl)methyl]-2-phenyl-1,3-oxazol-5-one has a molecular weight of 408.50 g/mol, XLogP of 5.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-methyl-4-[(R)-(2-methyl-1H-indol-3-yl)-(4-methylphenyl)methyl]-2-phenyl-1,3-oxazol-5-one is sourced from PubChem (CID 71604937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).