methyl 3-[2-[[5-chloro-4-[[(1S)-4-[3-[3-(2,2-dimethylazetidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methyl]butylamino]-2-methylpropanoate

C42H57ClN2O5 — CID 146438863

IUPACmethyl 3-[2-[[5-chloro-4-[[(1S)-4-[3-[3-(2,2-dimethylazetidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methyl]butylamino]-2-methylpropanoate
SMILESCCOc1cc(O[C@H]2CCc3c(-c4cccc(OCCCN5CCC5(C)C)c4C)cccc32)c(Cl)cc1CC(CC)CNCC(C)C(=O)OC
InChIInChI=1S/C42H57ClN2O5/c1-8-30(27-44-26-28(3)41(46)47-7)23-31-24-36(43)40(25-39(31)48-9-2)50-38-18-17-34-33(14-10-15-35(34)38)32-13-11-16-37(29(32)4)49-22-12-20-45-21-19-42(45,5)6/h10-11,13-16,24-25,28,30,38,44H,8-9,12,17-23,26-27H2,1-7H3/t28?,30?,38-/m0/s1
InChIKeyQLNFHMNBVNMKTF-NMWZIIKHSA-N
MW705.38 g/mol
LogP9.00
Rot. Bonds18

About methyl 3-[2-[[5-chloro-4-[[(1S)-4-[3-[3-(2,2-dimethylazetidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methyl]butylamino]-2-methylpropanoate

methyl 3-[2-[[5-chloro-4-[[(1S)-4-[3-[3-(2,2-dimethylazetidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methyl]butylamino]-2-methylpropanoate (PubChem CID 146438863) has the molecular formula C42H57ClN2O5 and a molecular weight of 705.38 g/mol. Its IUPAC name is methyl 3-[2-[[5-chloro-4-[[(1S)-4-[3-[3-(2,2-dimethylazetidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methyl]butylamino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[2-[[5-chloro-4-[[(1S)-4-[3-[3-(2,2-dimethylazetidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methyl]butylamino]-2-methylpropanoate
PubChem CID146438863
Molecular FormulaC42H57ClN2O5
Molecular Weight705.38 g/mol
Exact Mass704.40
IUPAC Namemethyl 3-[2-[[5-chloro-4-[[(1S)-4-[3-[3-(2,2-dimethylazetidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methyl]butylamino]-2-methylpropanoate
SMILESCCOc1cc(O[C@H]2CCc3c(-c4cccc(OCCCN5CCC5(C)C)c4C)cccc32)c(Cl)cc1CC(CC)CNCC(C)C(=O)OC
InChIInChI=1S/C42H57ClN2O5/c1-8-30(27-44-26-28(3)41(46)47-7)23-31-24-36(43)40(25-39(31)48-9-2)50-38-18-17-34-33(14-10-15-35(34)38)32-13-11-16-37(29(32)4)49-22-12-20-45-21-19-42(45,5)6/h10-11,13-16,24-25,28,30,38,44H,8-9,12,17-23,26-27H2,1-7H3/t28?,30?,38-/m0/s1
InChIKeyQLNFHMNBVNMKTF-NMWZIIKHSA-N
XLogP9.00
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.38
LogP ≤ 59.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 3-[2-[[5-chloro-4-[[(1S)-4-[3-[3-(2,2-dimethylazetidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methyl]butylamino]-2-methylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[[5-chloro-4-[[(1S)-4-[3-[3-(2,2-dimethylazetidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methyl]butylamino]-2-methylpropanoate?
The IUPAC name of methyl 3-[2-[[5-chloro-4-[[(1S)-4-[3-[3-(2,2-dimethylazetidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methyl]butylamino]-2-methylpropanoate (CID 146438863) is methyl 3-[2-[[5-chloro-4-[[(1S)-4-[3-[3-(2,2-dimethylazetidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methyl]butylamino]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[2-[[5-chloro-4-[[(1S)-4-[3-[3-(2,2-dimethylazetidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methyl]butylamino]-2-methylpropanoate?
The canonical SMILES for methyl 3-[2-[[5-chloro-4-[[(1S)-4-[3-[3-(2,2-dimethylazetidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methyl]butylamino]-2-methylpropanoate is CCOc1cc(O[C@H]2CCc3c(-c4cccc(OCCCN5CCC5(C)C)c4C)cccc32)c(Cl)cc1CC(CC)CNCC(C)C(=O)OC.
What is the InChIKey of methyl 3-[2-[[5-chloro-4-[[(1S)-4-[3-[3-(2,2-dimethylazetidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methyl]butylamino]-2-methylpropanoate?
The InChIKey is QLNFHMNBVNMKTF-NMWZIIKHSA-N. The full InChI is InChI=1S/C42H57ClN2O5/c1-8-30(27-44-26-28(3)41(46)47-7)23-31-24-36(43)40(25-39(31)48-9-2)50-38-18-17-34-33(14-10-15-35(34)38)32-13-11-16-37(29(32)4)49-22-12-20-45-21-19-42(45,5)6/h10-11,13-16,24-25,28,30,38,44H,8-9,12,17-23,26-27H2,1-7H3/t28?,30?,38-/m0/s1.
What are the key properties of methyl 3-[2-[[5-chloro-4-[[(1S)-4-[3-[3-(2,2-dimethylazetidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methyl]butylamino]-2-methylpropanoate?
methyl 3-[2-[[5-chloro-4-[[(1S)-4-[3-[3-(2,2-dimethylazetidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methyl]butylamino]-2-methylpropanoate has a molecular weight of 705.38 g/mol, XLogP of 9.00, 18 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[[5-chloro-4-[[(1S)-4-[3-[3-(2,2-dimethylazetidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methyl]butylamino]-2-methylpropanoate is sourced from PubChem (CID 146438863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).