benzyl 3-[1-(1H-indol-6-yl)-4-methoxybutoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate

C43H50N2O7 — CID 68502154

IUPACbenzyl 3-[1-(1H-indol-6-yl)-4-methoxybutoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate
SMILESCOCCCC(OC1CN(C(=O)OCc2ccccc2)CCC1c1ccc(OCCCOCc2ccccc2OC)cc1)c1ccc2cc[nH]c2c1
InChIInChI=1S/C43H50N2O7/c1-47-25-8-14-41(35-16-15-34-21-23-44-39(34)28-35)52-42-29-45(43(46)51-30-32-10-4-3-5-11-32)24-22-38(42)33-17-19-37(20-18-33)50-27-9-26-49-31-36-12-6-7-13-40(36)48-2/h3-7,10-13,15-21,23,28,38,41-42,44H,8-9,14,22,24-27,29-31H2,1-2H3
InChIKeyJKRYECYFCPPWAN-UHFFFAOYSA-N
MW706.88 g/mol
LogP8.84
Rot. Bonds18

About benzyl 3-[1-(1H-indol-6-yl)-4-methoxybutoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate

benzyl 3-[1-(1H-indol-6-yl)-4-methoxybutoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate (PubChem CID 68502154) has the molecular formula C43H50N2O7 and a molecular weight of 706.88 g/mol. Its IUPAC name is benzyl 3-[1-(1H-indol-6-yl)-4-methoxybutoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[1-(1H-indol-6-yl)-4-methoxybutoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate
PubChem CID68502154
Molecular FormulaC43H50N2O7
Molecular Weight706.88 g/mol
Exact Mass706.36
IUPAC Namebenzyl 3-[1-(1H-indol-6-yl)-4-methoxybutoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate
SMILESCOCCCC(OC1CN(C(=O)OCc2ccccc2)CCC1c1ccc(OCCCOCc2ccccc2OC)cc1)c1ccc2cc[nH]c2c1
InChIInChI=1S/C43H50N2O7/c1-47-25-8-14-41(35-16-15-34-21-23-44-39(34)28-35)52-42-29-45(43(46)51-30-32-10-4-3-5-11-32)24-22-38(42)33-17-19-37(20-18-33)50-27-9-26-49-31-36-12-6-7-13-40(36)48-2/h3-7,10-13,15-21,23,28,38,41-42,44H,8-9,14,22,24-27,29-31H2,1-2H3
InChIKeyJKRYECYFCPPWAN-UHFFFAOYSA-N
XLogP8.84
TPSA91.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.88
LogP ≤ 58.84
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-(1H-indol-6-yl)-4-methoxybutoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate?
The IUPAC name of benzyl 3-[1-(1H-indol-6-yl)-4-methoxybutoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate (CID 68502154) is benzyl 3-[1-(1H-indol-6-yl)-4-methoxybutoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 3-[1-(1H-indol-6-yl)-4-methoxybutoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 3-[1-(1H-indol-6-yl)-4-methoxybutoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate is COCCCC(OC1CN(C(=O)OCc2ccccc2)CCC1c1ccc(OCCCOCc2ccccc2OC)cc1)c1ccc2cc[nH]c2c1.
What is the InChIKey of benzyl 3-[1-(1H-indol-6-yl)-4-methoxybutoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate?
The InChIKey is JKRYECYFCPPWAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H50N2O7/c1-47-25-8-14-41(35-16-15-34-21-23-44-39(34)28-35)52-42-29-45(43(46)51-30-32-10-4-3-5-11-32)24-22-38(42)33-17-19-37(20-18-33)50-27-9-26-49-31-36-12-6-7-13-40(36)48-2/h3-7,10-13,15-21,23,28,38,41-42,44H,8-9,14,22,24-27,29-31H2,1-2H3.
What are the key properties of benzyl 3-[1-(1H-indol-6-yl)-4-methoxybutoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate?
benzyl 3-[1-(1H-indol-6-yl)-4-methoxybutoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate has a molecular weight of 706.88 g/mol, XLogP of 8.84, 18 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[1-(1H-indol-6-yl)-4-methoxybutoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 68502154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).