methyl 3-[[3-(4-methyl-1-phenylpentylidene)-2-oxoindol-1-yl]methyl]benzoate

C29H29NO3 — CID 75602058

IUPACmethyl 3-[[3-(4-methyl-1-phenylpentylidene)-2-oxoindol-1-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(CN2C(=O)C(=C(CCC(C)C)c3ccccc3)c3ccccc32)c1
InChIInChI=1S/C29H29NO3/c1-20(2)16-17-24(22-11-5-4-6-12-22)27-25-14-7-8-15-26(25)30(28(27)31)19-21-10-9-13-23(18-21)29(32)33-3/h4-15,18,20H,16-17,19H2,1-3H3
InChIKeyWNKSIRBUSXLWQF-UHFFFAOYSA-N
MW439.56 g/mol
LogP6.37
Rot. Bonds7

About methyl 3-[[3-(4-methyl-1-phenylpentylidene)-2-oxoindol-1-yl]methyl]benzoate

methyl 3-[[3-(4-methyl-1-phenylpentylidene)-2-oxoindol-1-yl]methyl]benzoate (PubChem CID 75602058) has the molecular formula C29H29NO3 and a molecular weight of 439.56 g/mol. Its IUPAC name is methyl 3-[[3-(4-methyl-1-phenylpentylidene)-2-oxoindol-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[3-(4-methyl-1-phenylpentylidene)-2-oxoindol-1-yl]methyl]benzoate
PubChem CID75602058
Molecular FormulaC29H29NO3
Molecular Weight439.56 g/mol
Exact Mass439.21
IUPAC Namemethyl 3-[[3-(4-methyl-1-phenylpentylidene)-2-oxoindol-1-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(CN2C(=O)C(=C(CCC(C)C)c3ccccc3)c3ccccc32)c1
InChIInChI=1S/C29H29NO3/c1-20(2)16-17-24(22-11-5-4-6-12-22)27-25-14-7-8-15-26(25)30(28(27)31)19-21-10-9-13-23(18-21)29(32)33-3/h4-15,18,20H,16-17,19H2,1-3H3
InChIKeyWNKSIRBUSXLWQF-UHFFFAOYSA-N
XLogP6.37
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.56
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-(4-methyl-1-phenylpentylidene)-2-oxoindol-1-yl]methyl]benzoate?
The IUPAC name of methyl 3-[[3-(4-methyl-1-phenylpentylidene)-2-oxoindol-1-yl]methyl]benzoate (CID 75602058) is methyl 3-[[3-(4-methyl-1-phenylpentylidene)-2-oxoindol-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 3-[[3-(4-methyl-1-phenylpentylidene)-2-oxoindol-1-yl]methyl]benzoate?
The canonical SMILES for methyl 3-[[3-(4-methyl-1-phenylpentylidene)-2-oxoindol-1-yl]methyl]benzoate is COC(=O)c1cccc(CN2C(=O)C(=C(CCC(C)C)c3ccccc3)c3ccccc32)c1.
What is the InChIKey of methyl 3-[[3-(4-methyl-1-phenylpentylidene)-2-oxoindol-1-yl]methyl]benzoate?
The InChIKey is WNKSIRBUSXLWQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29NO3/c1-20(2)16-17-24(22-11-5-4-6-12-22)27-25-14-7-8-15-26(25)30(28(27)31)19-21-10-9-13-23(18-21)29(32)33-3/h4-15,18,20H,16-17,19H2,1-3H3.
What are the key properties of methyl 3-[[3-(4-methyl-1-phenylpentylidene)-2-oxoindol-1-yl]methyl]benzoate?
methyl 3-[[3-(4-methyl-1-phenylpentylidene)-2-oxoindol-1-yl]methyl]benzoate has a molecular weight of 439.56 g/mol, XLogP of 6.37, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-(4-methyl-1-phenylpentylidene)-2-oxoindol-1-yl]methyl]benzoate is sourced from PubChem (CID 75602058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).