zinc bis(3-[1-(4-phenoxyphenyl)-3-(2-phenylethyl)indol-5-yl]propanoate)

C62H52N2O6Zn — CID 87482880

IUPACzinc bis(3-[1-(4-phenoxyphenyl)-3-(2-phenylethyl)indol-5-yl]propanoate)
SMILESO=C([O-])CCc1ccc2c(c1)c(CCc1ccccc1)cn2-c1ccc(Oc2ccccc2)cc1.O=C([O-])CCc1ccc2c(c1)c(CCc1ccccc1)cn2-c1ccc(Oc2ccccc2)cc1.[Zn+2]
InChIInChI=1S/2C31H27NO3.Zn/c2*33-31(34)20-13-24-12-19-30-29(21-24)25(14-11-23-7-3-1-4-8-23)22-32(30)26-15-17-28(18-16-26)35-27-9-5-2-6-10-27;/h2*1-10,12,15-19,21-22H,11,13-14,20H2,(H,33,34);/q;;+2/p-2
InChIKeySYFCTGBJULTMRD-UHFFFAOYSA-L
MW986.50 g/mol
LogP11.78
Rot. Bonds18

About zinc bis(3-[1-(4-phenoxyphenyl)-3-(2-phenylethyl)indol-5-yl]propanoate)

zinc bis(3-[1-(4-phenoxyphenyl)-3-(2-phenylethyl)indol-5-yl]propanoate) (PubChem CID 87482880) has the molecular formula C62H52N2O6Zn and a molecular weight of 986.50 g/mol. Its IUPAC name is zinc bis(3-[1-(4-phenoxyphenyl)-3-(2-phenylethyl)indol-5-yl]propanoate).

Molecular Properties

Compound Namezinc bis(3-[1-(4-phenoxyphenyl)-3-(2-phenylethyl)indol-5-yl]propanoate)
PubChem CID87482880
Molecular FormulaC62H52N2O6Zn
Molecular Weight986.50 g/mol
Exact Mass984.31
IUPAC Namezinc bis(3-[1-(4-phenoxyphenyl)-3-(2-phenylethyl)indol-5-yl]propanoate)
SMILESO=C([O-])CCc1ccc2c(c1)c(CCc1ccccc1)cn2-c1ccc(Oc2ccccc2)cc1.O=C([O-])CCc1ccc2c(c1)c(CCc1ccccc1)cn2-c1ccc(Oc2ccccc2)cc1.[Zn+2]
InChIInChI=1S/2C31H27NO3.Zn/c2*33-31(34)20-13-24-12-19-30-29(21-24)25(14-11-23-7-3-1-4-8-23)22-32(30)26-15-17-28(18-16-26)35-27-9-5-2-6-10-27;/h2*1-10,12,15-19,21-22H,11,13-14,20H2,(H,33,34);/q;;+2/p-2
InChIKeySYFCTGBJULTMRD-UHFFFAOYSA-L
XLogP11.78
TPSA108.58 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500986.50
LogP ≤ 511.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-Amino-2-(hydroxymethyl)propane-1,3-diol;3-[1-[4-(difluoromethoxy)phenyl]-3-(2-phenylethyl)indol-5-yl]propanoic acid
CID 24970329
3-[1-(4-Hydroxyphenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid
CID 25052583
3-[3-(2-Phenylethyl)-1-(4-propoxyphenyl)indol-5-yl]propanoic acid
CID 59317841
3-[3-(2-Phenylethyl)-1-(4-propan-2-yloxyphenyl)indol-5-yl]propanoic acid
CID 59317927
2-Amino-2-(hydroxymethyl)propane-1,3-diol;3-[1-(4-phenoxyphenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid
CID 68519061
2-Amino-2-(hydroxymethyl)propane-1,3-diol;3-[1-[4-(2-hydroxyethoxy)phenyl]-3-(2-phenylethyl)indol-5-yl]propanoic acid
CID 68520064
2-Amino-2-(hydroxymethyl)propane-1,3-diol;3-[1-(4-methoxyphenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid
CID 68520096
2-Amino-2-(hydroxymethyl)propane-1,3-diol;3-[3-(2-phenylethyl)-1-[4-(trifluoromethoxy)phenyl]indol-5-yl]propanoic acid
CID 68522602
2-Amino-2-(hydroxymethyl)propane-1,3-diol;3-[1-(4-ethoxyphenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid
CID 68522863
4-[1-(carboxymethyl)-7-[(E)-2-[4-(4-phenylbutoxy)phenyl]ethenyl]indol-3-yl]butanoic acid
CID 68695885
Trimethyl-[4-[2-oxo-2-[8-(5-phenylmethoxyindol-1-yl)octoxy]ethyl]phenyl]azanium iodide
CID 10168497
NAD Synthetase Inhibitor, 2
CID 9893134

Frequently Asked Questions

What is the IUPAC name of zinc bis(3-[1-(4-phenoxyphenyl)-3-(2-phenylethyl)indol-5-yl]propanoate)?
The IUPAC name of zinc bis(3-[1-(4-phenoxyphenyl)-3-(2-phenylethyl)indol-5-yl]propanoate) (CID 87482880) is zinc bis(3-[1-(4-phenoxyphenyl)-3-(2-phenylethyl)indol-5-yl]propanoate).
What is the SMILES notation for zinc bis(3-[1-(4-phenoxyphenyl)-3-(2-phenylethyl)indol-5-yl]propanoate)?
The canonical SMILES for zinc bis(3-[1-(4-phenoxyphenyl)-3-(2-phenylethyl)indol-5-yl]propanoate) is O=C([O-])CCc1ccc2c(c1)c(CCc1ccccc1)cn2-c1ccc(Oc2ccccc2)cc1.O=C([O-])CCc1ccc2c(c1)c(CCc1ccccc1)cn2-c1ccc(Oc2ccccc2)cc1.[Zn+2].
What is the InChIKey of zinc bis(3-[1-(4-phenoxyphenyl)-3-(2-phenylethyl)indol-5-yl]propanoate)?
The InChIKey is SYFCTGBJULTMRD-UHFFFAOYSA-L. The full InChI is InChI=1S/2C31H27NO3.Zn/c2*33-31(34)20-13-24-12-19-30-29(21-24)25(14-11-23-7-3-1-4-8-23)22-32(30)26-15-17-28(18-16-26)35-27-9-5-2-6-10-27;/h2*1-10,12,15-19,21-22H,11,13-14,20H2,(H,33,34);/q;;+2/p-2.
What are the key properties of zinc bis(3-[1-(4-phenoxyphenyl)-3-(2-phenylethyl)indol-5-yl]propanoate)?
zinc bis(3-[1-(4-phenoxyphenyl)-3-(2-phenylethyl)indol-5-yl]propanoate) has a molecular weight of 986.50 g/mol, XLogP of 11.78, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for zinc bis(3-[1-(4-phenoxyphenyl)-3-(2-phenylethyl)indol-5-yl]propanoate) is sourced from PubChem (CID 87482880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).