methyl 3-[4-[2-(2-fluorophenyl)ethoxy]-3-(1-methylindazol-5-yl)phenyl]propanoate

C26H25FN2O3 — CID 22559115

IUPACmethyl 3-[4-[2-(2-fluorophenyl)ethoxy]-3-(1-methylindazol-5-yl)phenyl]propanoate
SMILESCOC(=O)CCc1ccc(OCCc2ccccc2F)c(-c2ccc3c(cnn3C)c2)c1
InChIInChI=1S/C26H25FN2O3/c1-29-24-10-9-20(16-21(24)17-28-29)22-15-18(8-12-26(30)31-2)7-11-25(22)32-14-13-19-5-3-4-6-23(19)27/h3-7,9-11,15-17H,8,12-14H2,1-2H3
InChIKeyCRMJPFAAWNKRHT-UHFFFAOYSA-N
MW432.50 g/mol
LogP5.11
Rot. Bonds8

About methyl 3-[4-[2-(2-fluorophenyl)ethoxy]-3-(1-methylindazol-5-yl)phenyl]propanoate

methyl 3-[4-[2-(2-fluorophenyl)ethoxy]-3-(1-methylindazol-5-yl)phenyl]propanoate (PubChem CID 22559115) has the molecular formula C26H25FN2O3 and a molecular weight of 432.50 g/mol. Its IUPAC name is methyl 3-[4-[2-(2-fluorophenyl)ethoxy]-3-(1-methylindazol-5-yl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[2-(2-fluorophenyl)ethoxy]-3-(1-methylindazol-5-yl)phenyl]propanoate
PubChem CID22559115
Molecular FormulaC26H25FN2O3
Molecular Weight432.50 g/mol
Exact Mass432.18
IUPAC Namemethyl 3-[4-[2-(2-fluorophenyl)ethoxy]-3-(1-methylindazol-5-yl)phenyl]propanoate
SMILESCOC(=O)CCc1ccc(OCCc2ccccc2F)c(-c2ccc3c(cnn3C)c2)c1
InChIInChI=1S/C26H25FN2O3/c1-29-24-10-9-20(16-21(24)17-28-29)22-15-18(8-12-26(30)31-2)7-11-25(22)32-14-13-19-5-3-4-6-23(19)27/h3-7,9-11,15-17H,8,12-14H2,1-2H3
InChIKeyCRMJPFAAWNKRHT-UHFFFAOYSA-N
XLogP5.11
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.50
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl 2-[3-[5-(3-cyclohexylpropoxy)-2-fluorophenyl]-7-methylindazol-1-yl]acetate
CID 73388400
Methyl 2-[3-(2-fluoro-5-phenylmethoxyphenyl)indazol-1-yl]acetate
CID 73506474
Methyl 2-[3-[5-(3-cyclohexylpropoxy)-2-fluorophenyl]indazol-1-yl]acetate
CID 73507350
Methyl 2-[3-(2-fluoro-3-phenylmethoxyphenyl)indazol-1-yl]acetate
CID 73506263
3-[4-[[2-(4-Ethylphenyl)pyrazol-3-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
CID 59455584
1-(4-{[7-(1-methyl-1H-indazol-6-yl)-2,3-dihydro-1,4-benzoxazepin-4 (5H)-yl]carbonyl}phenyl)ethanone
CID 59604658
1-(5-{4-fluoro-2-[2-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethoxy]phenyl}-1-methyl-1H-indazol-3-yl)-N,N-dimethylmethanamine
CID 138393366
Methyl 2-[3-(2-methyl-3-phenylmethoxyphenyl)indazol-1-yl]acetate
CID 73506265
Ethyl 4-[1-[(4-methoxyphenyl)methyl]indazol-3-yl]benzoate
CID 44451628
Ethyl 4-[1-[(2-methoxyphenyl)methyl]indazol-3-yl]benzoate
CID 44451655
5-(2-Ethoxyphenyl)-1-(4-fluorophenyl)indazole
CID 46830800
(E)-4-methyl-6-[2-[[4-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]phenoxy]hex-4-enoic acid
CID 156019151

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[2-(2-fluorophenyl)ethoxy]-3-(1-methylindazol-5-yl)phenyl]propanoate?
The IUPAC name of methyl 3-[4-[2-(2-fluorophenyl)ethoxy]-3-(1-methylindazol-5-yl)phenyl]propanoate (CID 22559115) is methyl 3-[4-[2-(2-fluorophenyl)ethoxy]-3-(1-methylindazol-5-yl)phenyl]propanoate.
What is the SMILES notation for methyl 3-[4-[2-(2-fluorophenyl)ethoxy]-3-(1-methylindazol-5-yl)phenyl]propanoate?
The canonical SMILES for methyl 3-[4-[2-(2-fluorophenyl)ethoxy]-3-(1-methylindazol-5-yl)phenyl]propanoate is COC(=O)CCc1ccc(OCCc2ccccc2F)c(-c2ccc3c(cnn3C)c2)c1.
What is the InChIKey of methyl 3-[4-[2-(2-fluorophenyl)ethoxy]-3-(1-methylindazol-5-yl)phenyl]propanoate?
The InChIKey is CRMJPFAAWNKRHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN2O3/c1-29-24-10-9-20(16-21(24)17-28-29)22-15-18(8-12-26(30)31-2)7-11-25(22)32-14-13-19-5-3-4-6-23(19)27/h3-7,9-11,15-17H,8,12-14H2,1-2H3.
What are the key properties of methyl 3-[4-[2-(2-fluorophenyl)ethoxy]-3-(1-methylindazol-5-yl)phenyl]propanoate?
methyl 3-[4-[2-(2-fluorophenyl)ethoxy]-3-(1-methylindazol-5-yl)phenyl]propanoate has a molecular weight of 432.50 g/mol, XLogP of 5.11, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[2-(2-fluorophenyl)ethoxy]-3-(1-methylindazol-5-yl)phenyl]propanoate is sourced from PubChem (CID 22559115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).