ethyl 1-[5-[3-[3-[1-(3-acetylazetidin-1-yl)-2,3-dihydro-1H-inden-5-yl]-2-chlorophenyl]-2-chlorophenyl]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylate

C41H40Cl2N2O3 — CID 170203553

IUPACethyl 1-[5-[3-[3-[1-(3-acetylazetidin-1-yl)-2,3-dihydro-1H-inden-5-yl]-2-chlorophenyl]-2-chlorophenyl]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylate
SMILESCCOC(=O)C1CN(C2CCc3cc(-c4cccc(-c5cccc(-c6ccc7c(c6)CCC7N6CC(C(C)=O)C6)c5Cl)c4Cl)ccc32)C1
InChIInChI=1S/C41H40Cl2N2O3/c1-3-48-41(47)30-22-45(23-30)38-17-13-26-19-28(11-15-32(26)38)34-7-5-9-36(40(34)43)35-8-4-6-33(39(35)42)27-10-14-31-25(18-27)12-16-37(31)44-20-29(21-44)24(2)46/h4-11,14-15,18-19,29-30,37-38H,3,12-13,16-17,20-23H2,1-2H3
InChIKeyZMSJSKXUDUSICL-UHFFFAOYSA-N
MW679.69 g/mol
LogP8.98
Rot. Bonds8

About ethyl 1-[5-[3-[3-[1-(3-acetylazetidin-1-yl)-2,3-dihydro-1H-inden-5-yl]-2-chlorophenyl]-2-chlorophenyl]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylate

ethyl 1-[5-[3-[3-[1-(3-acetylazetidin-1-yl)-2,3-dihydro-1H-inden-5-yl]-2-chlorophenyl]-2-chlorophenyl]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylate (PubChem CID 170203553) has the molecular formula C41H40Cl2N2O3 and a molecular weight of 679.69 g/mol. Its IUPAC name is ethyl 1-[5-[3-[3-[1-(3-acetylazetidin-1-yl)-2,3-dihydro-1H-inden-5-yl]-2-chlorophenyl]-2-chlorophenyl]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[5-[3-[3-[1-(3-acetylazetidin-1-yl)-2,3-dihydro-1H-inden-5-yl]-2-chlorophenyl]-2-chlorophenyl]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylate
PubChem CID170203553
Molecular FormulaC41H40Cl2N2O3
Molecular Weight679.69 g/mol
Exact Mass678.24
IUPAC Nameethyl 1-[5-[3-[3-[1-(3-acetylazetidin-1-yl)-2,3-dihydro-1H-inden-5-yl]-2-chlorophenyl]-2-chlorophenyl]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylate
SMILESCCOC(=O)C1CN(C2CCc3cc(-c4cccc(-c5cccc(-c6ccc7c(c6)CCC7N6CC(C(C)=O)C6)c5Cl)c4Cl)ccc32)C1
InChIInChI=1S/C41H40Cl2N2O3/c1-3-48-41(47)30-22-45(23-30)38-17-13-26-19-28(11-15-32(26)38)34-7-5-9-36(40(34)43)35-8-4-6-33(39(35)42)27-10-14-31-25(18-27)12-16-37(31)44-20-29(21-44)24(2)46/h4-11,14-15,18-19,29-30,37-38H,3,12-13,16-17,20-23H2,1-2H3
InChIKeyZMSJSKXUDUSICL-UHFFFAOYSA-N
XLogP8.98
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.69
LogP ≤ 58.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 1-[5-[3-[3-[1-(3-acetylazetidin-1-yl)-2,3-dihydro-1H-inden-5-yl]-2-chlorophenyl]-2-chlorophenyl]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[5-[3-[3-[1-(3-acetylazetidin-1-yl)-2,3-dihydro-1H-inden-5-yl]-2-chlorophenyl]-2-chlorophenyl]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylate?
The IUPAC name of ethyl 1-[5-[3-[3-[1-(3-acetylazetidin-1-yl)-2,3-dihydro-1H-inden-5-yl]-2-chlorophenyl]-2-chlorophenyl]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylate (CID 170203553) is ethyl 1-[5-[3-[3-[1-(3-acetylazetidin-1-yl)-2,3-dihydro-1H-inden-5-yl]-2-chlorophenyl]-2-chlorophenyl]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[5-[3-[3-[1-(3-acetylazetidin-1-yl)-2,3-dihydro-1H-inden-5-yl]-2-chlorophenyl]-2-chlorophenyl]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylate?
The canonical SMILES for ethyl 1-[5-[3-[3-[1-(3-acetylazetidin-1-yl)-2,3-dihydro-1H-inden-5-yl]-2-chlorophenyl]-2-chlorophenyl]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylate is CCOC(=O)C1CN(C2CCc3cc(-c4cccc(-c5cccc(-c6ccc7c(c6)CCC7N6CC(C(C)=O)C6)c5Cl)c4Cl)ccc32)C1.
What is the InChIKey of ethyl 1-[5-[3-[3-[1-(3-acetylazetidin-1-yl)-2,3-dihydro-1H-inden-5-yl]-2-chlorophenyl]-2-chlorophenyl]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylate?
The InChIKey is ZMSJSKXUDUSICL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H40Cl2N2O3/c1-3-48-41(47)30-22-45(23-30)38-17-13-26-19-28(11-15-32(26)38)34-7-5-9-36(40(34)43)35-8-4-6-33(39(35)42)27-10-14-31-25(18-27)12-16-37(31)44-20-29(21-44)24(2)46/h4-11,14-15,18-19,29-30,37-38H,3,12-13,16-17,20-23H2,1-2H3.
What are the key properties of ethyl 1-[5-[3-[3-[1-(3-acetylazetidin-1-yl)-2,3-dihydro-1H-inden-5-yl]-2-chlorophenyl]-2-chlorophenyl]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylate?
ethyl 1-[5-[3-[3-[1-(3-acetylazetidin-1-yl)-2,3-dihydro-1H-inden-5-yl]-2-chlorophenyl]-2-chlorophenyl]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylate has a molecular weight of 679.69 g/mol, XLogP of 8.98, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[5-[3-[3-[1-(3-acetylazetidin-1-yl)-2,3-dihydro-1H-inden-5-yl]-2-chlorophenyl]-2-chlorophenyl]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylate is sourced from PubChem (CID 170203553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).