dimethyl 2-[3-[3-methoxy-1-(4-methylphenyl)-3-oxopropyl]-1-methylindol-2-yl]propanedioate

C25H27NO6 — CID 135059534

IUPACdimethyl 2-[3-[3-methoxy-1-(4-methylphenyl)-3-oxopropyl]-1-methylindol-2-yl]propanedioate
SMILESCOC(=O)CC(c1ccc(C)cc1)c1c(C(C(=O)OC)C(=O)OC)n(C)c2ccccc12
InChIInChI=1S/C25H27NO6/c1-15-10-12-16(13-11-15)18(14-20(27)30-3)21-17-8-6-7-9-19(17)26(2)23(21)22(24(28)31-4)25(29)32-5/h6-13,18,22H,14H2,1-5H3
InChIKeyZKLZOFOBFYCHCM-UHFFFAOYSA-N
MW437.49 g/mol
LogP3.61
Rot. Bonds7

About dimethyl 2-[3-[3-methoxy-1-(4-methylphenyl)-3-oxopropyl]-1-methylindol-2-yl]propanedioate

dimethyl 2-[3-[3-methoxy-1-(4-methylphenyl)-3-oxopropyl]-1-methylindol-2-yl]propanedioate (PubChem CID 135059534) has the molecular formula C25H27NO6 and a molecular weight of 437.49 g/mol. Its IUPAC name is dimethyl 2-[3-[3-methoxy-1-(4-methylphenyl)-3-oxopropyl]-1-methylindol-2-yl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[3-[3-methoxy-1-(4-methylphenyl)-3-oxopropyl]-1-methylindol-2-yl]propanedioate
PubChem CID135059534
Molecular FormulaC25H27NO6
Molecular Weight437.49 g/mol
Exact Mass437.18
IUPAC Namedimethyl 2-[3-[3-methoxy-1-(4-methylphenyl)-3-oxopropyl]-1-methylindol-2-yl]propanedioate
SMILESCOC(=O)CC(c1ccc(C)cc1)c1c(C(C(=O)OC)C(=O)OC)n(C)c2ccccc12
InChIInChI=1S/C25H27NO6/c1-15-10-12-16(13-11-15)18(14-20(27)30-3)21-17-8-6-7-9-19(17)26(2)23(21)22(24(28)31-4)25(29)32-5/h6-13,18,22H,14H2,1-5H3
InChIKeyZKLZOFOBFYCHCM-UHFFFAOYSA-N
XLogP3.61
TPSA83.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-(3-bromo-1-methylindol-2-yl)propanedioate
CID 135030998
methyl (3S)-3-anilino-3-(4-methylphenyl)propanoate
CID 101375267
methyl (3R)-3-anilino-3-(4-methylphenyl)propanoate
CID 101375266
methyl 3-(2,3-dicyano-6-hydroxybenzo[f]quinoxalin-5-yl)-3-(4-methylphenyl)propanoate
CID 137207579
methyl (4S)-4-(1-methylindol-3-yl)-4-(4-methylphenyl)-2-oxobutanoate
CID 101458793
methyl 3-amino-3-(4-methylphenyl)propanoate
CID 2769473
methyl (3S)-3-(4-methylphenyl)butanoate
CID 10511947
methyl (2R)-2-(4-methylphenyl)-2-phenylacetate
CID 54311643
methyl (3R)-3-hydroxy-3-(4-methylphenyl)propanoate
CID 15081579
methyl 2-(1,2-dimethylindol-3-yl)-3,3,3-trifluoropropanoate
CID 75530069
methyl (3S)-3-(4-methoxyphenyl)-3-phenylpropanoate
CID 134965407
methyl 3-(4-iodophenyl)-3-phenylpropanoate
CID 23729956

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[3-[3-methoxy-1-(4-methylphenyl)-3-oxopropyl]-1-methylindol-2-yl]propanedioate?
The IUPAC name of dimethyl 2-[3-[3-methoxy-1-(4-methylphenyl)-3-oxopropyl]-1-methylindol-2-yl]propanedioate (CID 135059534) is dimethyl 2-[3-[3-methoxy-1-(4-methylphenyl)-3-oxopropyl]-1-methylindol-2-yl]propanedioate.
What is the SMILES notation for dimethyl 2-[3-[3-methoxy-1-(4-methylphenyl)-3-oxopropyl]-1-methylindol-2-yl]propanedioate?
The canonical SMILES for dimethyl 2-[3-[3-methoxy-1-(4-methylphenyl)-3-oxopropyl]-1-methylindol-2-yl]propanedioate is COC(=O)CC(c1ccc(C)cc1)c1c(C(C(=O)OC)C(=O)OC)n(C)c2ccccc12.
What is the InChIKey of dimethyl 2-[3-[3-methoxy-1-(4-methylphenyl)-3-oxopropyl]-1-methylindol-2-yl]propanedioate?
The InChIKey is ZKLZOFOBFYCHCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO6/c1-15-10-12-16(13-11-15)18(14-20(27)30-3)21-17-8-6-7-9-19(17)26(2)23(21)22(24(28)31-4)25(29)32-5/h6-13,18,22H,14H2,1-5H3.
What are the key properties of dimethyl 2-[3-[3-methoxy-1-(4-methylphenyl)-3-oxopropyl]-1-methylindol-2-yl]propanedioate?
dimethyl 2-[3-[3-methoxy-1-(4-methylphenyl)-3-oxopropyl]-1-methylindol-2-yl]propanedioate has a molecular weight of 437.49 g/mol, XLogP of 3.61, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[3-[3-methoxy-1-(4-methylphenyl)-3-oxopropyl]-1-methylindol-2-yl]propanedioate is sourced from PubChem (CID 135059534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).