benzyl 3-[1-(3,3-dimethyl-2-oxo-1H-indol-7-yl)ethoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate

C42H48N2O7 — CID 68502240

IUPACbenzyl 3-[1-(3,3-dimethyl-2-oxo-1H-indol-7-yl)ethoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate
SMILESCOc1ccccc1COCCCOc1ccc(C2CCN(C(=O)OCc3ccccc3)CC2OC(C)c2cccc3c2NC(=O)C3(C)C)cc1
InChIInChI=1S/C42H48N2O7/c1-29(34-15-10-16-36-39(34)43-40(45)42(36,2)3)51-38-26-44(41(46)50-27-30-12-6-5-7-13-30)23-22-35(38)31-18-20-33(21-19-31)49-25-11-24-48-28-32-14-8-9-17-37(32)47-4/h5-10,12-21,29,35,38H,11,22-28H2,1-4H3,(H,43,45)
InChIKeyKSSJMHAGQLVHKY-UHFFFAOYSA-N
MW692.85 g/mol
LogP8.18
Rot. Bonds14

About benzyl 3-[1-(3,3-dimethyl-2-oxo-1H-indol-7-yl)ethoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate

benzyl 3-[1-(3,3-dimethyl-2-oxo-1H-indol-7-yl)ethoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate (PubChem CID 68502240) has the molecular formula C42H48N2O7 and a molecular weight of 692.85 g/mol. Its IUPAC name is benzyl 3-[1-(3,3-dimethyl-2-oxo-1H-indol-7-yl)ethoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[1-(3,3-dimethyl-2-oxo-1H-indol-7-yl)ethoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate
PubChem CID68502240
Molecular FormulaC42H48N2O7
Molecular Weight692.85 g/mol
Exact Mass692.35
IUPAC Namebenzyl 3-[1-(3,3-dimethyl-2-oxo-1H-indol-7-yl)ethoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate
SMILESCOc1ccccc1COCCCOc1ccc(C2CCN(C(=O)OCc3ccccc3)CC2OC(C)c2cccc3c2NC(=O)C3(C)C)cc1
InChIInChI=1S/C42H48N2O7/c1-29(34-15-10-16-36-39(34)43-40(45)42(36,2)3)51-38-26-44(41(46)50-27-30-12-6-5-7-13-30)23-22-35(38)31-18-20-33(21-19-31)49-25-11-24-48-28-32-14-8-9-17-37(32)47-4/h5-10,12-21,29,35,38H,11,22-28H2,1-4H3,(H,43,45)
InChIKeyKSSJMHAGQLVHKY-UHFFFAOYSA-N
XLogP8.18
TPSA95.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.85
LogP ≤ 58.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl 3-[1-(3,3-dimethyl-2-oxo-1H-indol-7-yl)ethoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate?
The IUPAC name of benzyl 3-[1-(3,3-dimethyl-2-oxo-1H-indol-7-yl)ethoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate (CID 68502240) is benzyl 3-[1-(3,3-dimethyl-2-oxo-1H-indol-7-yl)ethoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 3-[1-(3,3-dimethyl-2-oxo-1H-indol-7-yl)ethoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 3-[1-(3,3-dimethyl-2-oxo-1H-indol-7-yl)ethoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate is COc1ccccc1COCCCOc1ccc(C2CCN(C(=O)OCc3ccccc3)CC2OC(C)c2cccc3c2NC(=O)C3(C)C)cc1.
What is the InChIKey of benzyl 3-[1-(3,3-dimethyl-2-oxo-1H-indol-7-yl)ethoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate?
The InChIKey is KSSJMHAGQLVHKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48N2O7/c1-29(34-15-10-16-36-39(34)43-40(45)42(36,2)3)51-38-26-44(41(46)50-27-30-12-6-5-7-13-30)23-22-35(38)31-18-20-33(21-19-31)49-25-11-24-48-28-32-14-8-9-17-37(32)47-4/h5-10,12-21,29,35,38H,11,22-28H2,1-4H3,(H,43,45).
What are the key properties of benzyl 3-[1-(3,3-dimethyl-2-oxo-1H-indol-7-yl)ethoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate?
benzyl 3-[1-(3,3-dimethyl-2-oxo-1H-indol-7-yl)ethoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate has a molecular weight of 692.85 g/mol, XLogP of 8.18, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[1-(3,3-dimethyl-2-oxo-1H-indol-7-yl)ethoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 68502240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).