methyl (2R)-2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-3-phenyl-1H-indol-3-yl]methyl]-3-(3H-pyrrol-4-yl)propanoate;sulfane

C28H29N3O4S — CID 158495046

IUPACmethyl (2R)-2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-3-phenyl-1H-indol-3-yl]methyl]-3-(3H-pyrrol-4-yl)propanoate;sulfane
SMILESCOC(=O)[C@H](CC1=CN=CC1)CC1(c2ccccc2)C(=O)Nc2ccc(-c3c(C)noc3C)cc21.S
InChIInChI=1S/C28H27N3O4.H2S/c1-17-25(18(2)35-31-17)20-9-10-24-23(14-20)28(27(33)30-24,22-7-5-4-6-8-22)15-21(26(32)34-3)13-19-11-12-29-16-19;/h4-10,12,14,16,21H,11,13,15H2,1-3H3,(H,30,33);1H2/t21-,28?;/m1./s1
InChIKeyHJECQDICNMHPAY-WALZJQOOSA-N
MW503.62 g/mol
LogP5.24
Rot. Bonds7

About methyl (2R)-2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-3-phenyl-1H-indol-3-yl]methyl]-3-(3H-pyrrol-4-yl)propanoate;sulfane

methyl (2R)-2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-3-phenyl-1H-indol-3-yl]methyl]-3-(3H-pyrrol-4-yl)propanoate;sulfane (PubChem CID 158495046) has the molecular formula C28H29N3O4S and a molecular weight of 503.62 g/mol. Its IUPAC name is methyl (2R)-2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-3-phenyl-1H-indol-3-yl]methyl]-3-(3H-pyrrol-4-yl)propanoate;sulfane.

Molecular Properties

Compound Namemethyl (2R)-2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-3-phenyl-1H-indol-3-yl]methyl]-3-(3H-pyrrol-4-yl)propanoate;sulfane
PubChem CID158495046
Molecular FormulaC28H29N3O4S
Molecular Weight503.62 g/mol
Exact Mass503.19
IUPAC Namemethyl (2R)-2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-3-phenyl-1H-indol-3-yl]methyl]-3-(3H-pyrrol-4-yl)propanoate;sulfane
SMILESCOC(=O)[C@H](CC1=CN=CC1)CC1(c2ccccc2)C(=O)Nc2ccc(-c3c(C)noc3C)cc21.S
InChIInChI=1S/C28H27N3O4.H2S/c1-17-25(18(2)35-31-17)20-9-10-24-23(14-20)28(27(33)30-24,22-7-5-4-6-8-22)15-21(26(32)34-3)13-19-11-12-29-16-19;/h4-10,12,14,16,21H,11,13,15H2,1-3H3,(H,30,33);1H2/t21-,28?;/m1./s1
InChIKeyHJECQDICNMHPAY-WALZJQOOSA-N
XLogP5.24
TPSA93.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.62
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (2R)-2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-3-phenyl-1H-indol-3-yl]methyl]-3-(3H-pyrrol-4-yl)propanoate;sulfane with MolForge

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Related Compounds

5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(2S)-3-hydroxy-2-methylpropyl]-3-phenyl-1H-indol-2-one
CID 158705182
5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(2-hydroxyethyl)-3-phenyl-1H-indol-2-one
CID 86281901
5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[[(2S)-2-hydroxypropyl]amino]-3-phenyl-1H-indol-2-one;sulfane
CID 159707842
3-cyclohexyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(1-hydroxypropan-2-ylamino)-1H-indol-2-one
CID 118691555
5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-methyl-3-phenyl-1H-inden-2-one
CID 148832001
7-(3,5-dimethyl-1,2-oxazol-4-yl)-1,2-dimethyl-1-phenyl-4H-isoquinolin-3-one
CID 158134141
3-cyclohexyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[[(Z)-2-hydroxyprop-1-enyl]amino]-1H-indol-2-one
CID 138538690
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-[(3R)-2-oxo-3-phenyl-1H-indol-3-yl]propanoate
CID 102412348
3-cyclohexyl-3-[2-(dimethylamino)ethylamino]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-2-one
CID 86281108
6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-methyl-4-phenyl-1,4-dihydroquinazolin-2-one
CID 86273096
(2R)-2-acetamido-3-[(3S)-2-oxo-3-phenyl-1H-indol-3-yl]propanoic acid
CID 135020301
9-(3,5-dimethyl-1,2-oxazol-4-yl)-10b-phenyl-3,4-dihydro-2H-[1,3]oxazino[2,3-a]isoindol-6-one
CID 86295675

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-3-phenyl-1H-indol-3-yl]methyl]-3-(3H-pyrrol-4-yl)propanoate;sulfane?
The IUPAC name of methyl (2R)-2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-3-phenyl-1H-indol-3-yl]methyl]-3-(3H-pyrrol-4-yl)propanoate;sulfane (CID 158495046) is methyl (2R)-2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-3-phenyl-1H-indol-3-yl]methyl]-3-(3H-pyrrol-4-yl)propanoate;sulfane.
What is the SMILES notation for methyl (2R)-2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-3-phenyl-1H-indol-3-yl]methyl]-3-(3H-pyrrol-4-yl)propanoate;sulfane?
The canonical SMILES for methyl (2R)-2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-3-phenyl-1H-indol-3-yl]methyl]-3-(3H-pyrrol-4-yl)propanoate;sulfane is COC(=O)[C@H](CC1=CN=CC1)CC1(c2ccccc2)C(=O)Nc2ccc(-c3c(C)noc3C)cc21.S.
What is the InChIKey of methyl (2R)-2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-3-phenyl-1H-indol-3-yl]methyl]-3-(3H-pyrrol-4-yl)propanoate;sulfane?
The InChIKey is HJECQDICNMHPAY-WALZJQOOSA-N. The full InChI is InChI=1S/C28H27N3O4.H2S/c1-17-25(18(2)35-31-17)20-9-10-24-23(14-20)28(27(33)30-24,22-7-5-4-6-8-22)15-21(26(32)34-3)13-19-11-12-29-16-19;/h4-10,12,14,16,21H,11,13,15H2,1-3H3,(H,30,33);1H2/t21-,28?;/m1./s1.
What are the key properties of methyl (2R)-2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-3-phenyl-1H-indol-3-yl]methyl]-3-(3H-pyrrol-4-yl)propanoate;sulfane?
methyl (2R)-2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-3-phenyl-1H-indol-3-yl]methyl]-3-(3H-pyrrol-4-yl)propanoate;sulfane has a molecular weight of 503.62 g/mol, XLogP of 5.24, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-3-phenyl-1H-indol-3-yl]methyl]-3-(3H-pyrrol-4-yl)propanoate;sulfane is sourced from PubChem (CID 158495046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).