sodium;2-[5-(2,3-dihydro-1H-inden-1-yloxy)spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]acetic acid;ethyl 2-[5-(2,3-dihydro-1H-inden-1-yloxy)spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]acetate;hydroxide

C46H51N2NaO7 — CID 161271650

IUPACsodium;2-[5-(2,3-dihydro-1H-inden-1-yloxy)spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]acetic acid;ethyl 2-[5-(2,3-dihydro-1H-inden-1-yloxy)spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]acetate;hydroxide
SMILESCCOC(=O)CN1CC2(Cc3ccc(OC4CCc5ccccc54)cc3C2)C1.O=C(O)CN1CC2(Cc3ccc(OC4CCc5ccccc54)cc3C2)C1.[Na+].[OH-]
InChIInChI=1S/C24H27NO3.C22H23NO3.Na.H2O/c1-2-27-23(26)14-25-15-24(16-25)12-18-7-9-20(11-19(18)13-24)28-22-10-8-17-5-3-4-6-21(17)22;24-21(25)12-23-13-22(14-23)10-16-5-7-18(9-17(16)11-22)26-20-8-6-15-3-1-2-4-19(15)20;;/h3-7,9,11,22H,2,8,10,12-16H2,1H3;1-5,7,9,20H,6,8,10-14H2,(H,24,25);;1H2/q;;+1;/p-1
InChIKeyNAVCEQIRNOBMKX-UHFFFAOYSA-M
MW766.91 g/mol
LogP3.78
Rot. Bonds9

About sodium;2-[5-(2,3-dihydro-1H-inden-1-yloxy)spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]acetic acid;ethyl 2-[5-(2,3-dihydro-1H-inden-1-yloxy)spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]acetate;hydroxide

sodium;2-[5-(2,3-dihydro-1H-inden-1-yloxy)spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]acetic acid;ethyl 2-[5-(2,3-dihydro-1H-inden-1-yloxy)spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]acetate;hydroxide (PubChem CID 161271650) has the molecular formula C46H51N2NaO7 and a molecular weight of 766.91 g/mol. Its IUPAC name is sodium;2-[5-(2,3-dihydro-1H-inden-1-yloxy)spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]acetic acid;ethyl 2-[5-(2,3-dihydro-1H-inden-1-yloxy)spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]acetate;hydroxide.

Molecular Properties

Compound Namesodium;2-[5-(2,3-dihydro-1H-inden-1-yloxy)spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]acetic acid;ethyl 2-[5-(2,3-dihydro-1H-inden-1-yloxy)spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]acetate;hydroxide
PubChem CID161271650
Molecular FormulaC46H51N2NaO7
Molecular Weight766.91 g/mol
Exact Mass766.36
IUPAC Namesodium;2-[5-(2,3-dihydro-1H-inden-1-yloxy)spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]acetic acid;ethyl 2-[5-(2,3-dihydro-1H-inden-1-yloxy)spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]acetate;hydroxide
SMILESCCOC(=O)CN1CC2(Cc3ccc(OC4CCc5ccccc54)cc3C2)C1.O=C(O)CN1CC2(Cc3ccc(OC4CCc5ccccc54)cc3C2)C1.[Na+].[OH-]
InChIInChI=1S/C24H27NO3.C22H23NO3.Na.H2O/c1-2-27-23(26)14-25-15-24(16-25)12-18-7-9-20(11-19(18)13-24)28-22-10-8-17-5-3-4-6-21(17)22;24-21(25)12-23-13-22(14-23)10-16-5-7-18(9-17(16)11-22)26-20-8-6-15-3-1-2-4-19(15)20;;/h3-7,9,11,22H,2,8,10,12-16H2,1H3;1-5,7,9,20H,6,8,10-14H2,(H,24,25);;1H2/q;;+1;/p-1
InChIKeyNAVCEQIRNOBMKX-UHFFFAOYSA-M
XLogP3.78
TPSA118.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500766.91
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze sodium;2-[5-(2,3-dihydro-1H-inden-1-yloxy)spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]acetic acid;ethyl 2-[5-(2,3-dihydro-1H-inden-1-yloxy)spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]acetate;hydroxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;2-[5-(2,3-dihydro-1H-inden-1-yloxy)spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]acetic acid;ethyl 2-[5-(2,3-dihydro-1H-inden-1-yloxy)spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]acetate;hydroxide?
The IUPAC name of sodium;2-[5-(2,3-dihydro-1H-inden-1-yloxy)spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]acetic acid;ethyl 2-[5-(2,3-dihydro-1H-inden-1-yloxy)spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]acetate;hydroxide (CID 161271650) is sodium;2-[5-(2,3-dihydro-1H-inden-1-yloxy)spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]acetic acid;ethyl 2-[5-(2,3-dihydro-1H-inden-1-yloxy)spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]acetate;hydroxide.
What is the SMILES notation for sodium;2-[5-(2,3-dihydro-1H-inden-1-yloxy)spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]acetic acid;ethyl 2-[5-(2,3-dihydro-1H-inden-1-yloxy)spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]acetate;hydroxide?
The canonical SMILES for sodium;2-[5-(2,3-dihydro-1H-inden-1-yloxy)spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]acetic acid;ethyl 2-[5-(2,3-dihydro-1H-inden-1-yloxy)spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]acetate;hydroxide is CCOC(=O)CN1CC2(Cc3ccc(OC4CCc5ccccc54)cc3C2)C1.O=C(O)CN1CC2(Cc3ccc(OC4CCc5ccccc54)cc3C2)C1.[Na+].[OH-].
What is the InChIKey of sodium;2-[5-(2,3-dihydro-1H-inden-1-yloxy)spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]acetic acid;ethyl 2-[5-(2,3-dihydro-1H-inden-1-yloxy)spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]acetate;hydroxide?
The InChIKey is NAVCEQIRNOBMKX-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H27NO3.C22H23NO3.Na.H2O/c1-2-27-23(26)14-25-15-24(16-25)12-18-7-9-20(11-19(18)13-24)28-22-10-8-17-5-3-4-6-21(17)22;24-21(25)12-23-13-22(14-23)10-16-5-7-18(9-17(16)11-22)26-20-8-6-15-3-1-2-4-19(15)20;;/h3-7,9,11,22H,2,8,10,12-16H2,1H3;1-5,7,9,20H,6,8,10-14H2,(H,24,25);;1H2/q;;+1;/p-1.
What are the key properties of sodium;2-[5-(2,3-dihydro-1H-inden-1-yloxy)spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]acetic acid;ethyl 2-[5-(2,3-dihydro-1H-inden-1-yloxy)spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]acetate;hydroxide?
sodium;2-[5-(2,3-dihydro-1H-inden-1-yloxy)spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]acetic acid;ethyl 2-[5-(2,3-dihydro-1H-inden-1-yloxy)spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]acetate;hydroxide has a molecular weight of 766.91 g/mol, XLogP of 3.78, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-[5-(2,3-dihydro-1H-inden-1-yloxy)spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]acetic acid;ethyl 2-[5-(2,3-dihydro-1H-inden-1-yloxy)spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]acetate;hydroxide is sourced from PubChem (CID 161271650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).