ethyl 2-[2-[[5-(3-cyano-2-methoxyphenyl)-1-cyclobutylindazol-3-yl]methoxy]phenyl]acetate

C30H29N3O4 — CID 170559405

IUPACethyl 2-[2-[[5-(3-cyano-2-methoxyphenyl)-1-cyclobutylindazol-3-yl]methoxy]phenyl]acetate
SMILESCCOC(=O)Cc1ccccc1OCc1nn(C2CCC2)c2ccc(-c3cccc(C#N)c3OC)cc12
InChIInChI=1S/C30H29N3O4/c1-3-36-29(34)17-21-8-4-5-13-28(21)37-19-26-25-16-20(24-12-6-9-22(18-31)30(24)35-2)14-15-27(25)33(32-26)23-10-7-11-23/h4-6,8-9,12-16,23H,3,7,10-11,17,19H2,1-2H3
InChIKeyNNLSOVXIDOMRPD-UHFFFAOYSA-N
MW495.58 g/mol
LogP5.99
Rot. Bonds9

About ethyl 2-[2-[[5-(3-cyano-2-methoxyphenyl)-1-cyclobutylindazol-3-yl]methoxy]phenyl]acetate

ethyl 2-[2-[[5-(3-cyano-2-methoxyphenyl)-1-cyclobutylindazol-3-yl]methoxy]phenyl]acetate (PubChem CID 170559405) has the molecular formula C30H29N3O4 and a molecular weight of 495.58 g/mol. Its IUPAC name is ethyl 2-[2-[[5-(3-cyano-2-methoxyphenyl)-1-cyclobutylindazol-3-yl]methoxy]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[5-(3-cyano-2-methoxyphenyl)-1-cyclobutylindazol-3-yl]methoxy]phenyl]acetate
PubChem CID170559405
Molecular FormulaC30H29N3O4
Molecular Weight495.58 g/mol
Exact Mass495.22
IUPAC Nameethyl 2-[2-[[5-(3-cyano-2-methoxyphenyl)-1-cyclobutylindazol-3-yl]methoxy]phenyl]acetate
SMILESCCOC(=O)Cc1ccccc1OCc1nn(C2CCC2)c2ccc(-c3cccc(C#N)c3OC)cc12
InChIInChI=1S/C30H29N3O4/c1-3-36-29(34)17-21-8-4-5-13-28(21)37-19-26-25-16-20(24-12-6-9-22(18-31)30(24)35-2)14-15-27(25)33(32-26)23-10-7-11-23/h4-6,8-9,12-16,23H,3,7,10-11,17,19H2,1-2H3
InChIKeyNNLSOVXIDOMRPD-UHFFFAOYSA-N
XLogP5.99
TPSA86.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.58
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[5-(3-cyano-2-methoxyphenyl)-1-cyclobutylindazol-3-yl]methoxy]phenyl]acetate?
The IUPAC name of ethyl 2-[2-[[5-(3-cyano-2-methoxyphenyl)-1-cyclobutylindazol-3-yl]methoxy]phenyl]acetate (CID 170559405) is ethyl 2-[2-[[5-(3-cyano-2-methoxyphenyl)-1-cyclobutylindazol-3-yl]methoxy]phenyl]acetate.
What is the SMILES notation for ethyl 2-[2-[[5-(3-cyano-2-methoxyphenyl)-1-cyclobutylindazol-3-yl]methoxy]phenyl]acetate?
The canonical SMILES for ethyl 2-[2-[[5-(3-cyano-2-methoxyphenyl)-1-cyclobutylindazol-3-yl]methoxy]phenyl]acetate is CCOC(=O)Cc1ccccc1OCc1nn(C2CCC2)c2ccc(-c3cccc(C#N)c3OC)cc12.
What is the InChIKey of ethyl 2-[2-[[5-(3-cyano-2-methoxyphenyl)-1-cyclobutylindazol-3-yl]methoxy]phenyl]acetate?
The InChIKey is NNLSOVXIDOMRPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O4/c1-3-36-29(34)17-21-8-4-5-13-28(21)37-19-26-25-16-20(24-12-6-9-22(18-31)30(24)35-2)14-15-27(25)33(32-26)23-10-7-11-23/h4-6,8-9,12-16,23H,3,7,10-11,17,19H2,1-2H3.
What are the key properties of ethyl 2-[2-[[5-(3-cyano-2-methoxyphenyl)-1-cyclobutylindazol-3-yl]methoxy]phenyl]acetate?
ethyl 2-[2-[[5-(3-cyano-2-methoxyphenyl)-1-cyclobutylindazol-3-yl]methoxy]phenyl]acetate has a molecular weight of 495.58 g/mol, XLogP of 5.99, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[5-(3-cyano-2-methoxyphenyl)-1-cyclobutylindazol-3-yl]methoxy]phenyl]acetate is sourced from PubChem (CID 170559405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).