3-[(E)-2-(4-fluorophenyl)ethenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-(oxan-2-yloxy)ethoxy]indazole-5-carboxylic acid

C28H31FN2O7 — CID 150872566

IUPAC3-[(E)-2-(4-fluorophenyl)ethenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-(oxan-2-yloxy)ethoxy]indazole-5-carboxylic acid
SMILESCC(C)(C)OC(=O)n1nc(/C=C/c2ccc(F)cc2)c2c(OCCOC3CCCCO3)c(C(=O)O)ccc21
InChIInChI=1S/C28H31FN2O7/c1-28(2,3)38-27(34)31-22-14-12-20(26(32)33)25(37-17-16-36-23-6-4-5-15-35-23)24(22)21(30-31)13-9-18-7-10-19(29)11-8-18/h7-14,23H,4-6,15-17H2,1-3H3,(H,32,33)/b13-9+
InChIKeyKUIOOMHOYYSMAS-UKTHLTGXSA-N
MW526.56 g/mol
LogP5.75
Rot. Bonds8

About 3-[(E)-2-(4-fluorophenyl)ethenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-(oxan-2-yloxy)ethoxy]indazole-5-carboxylic acid

3-[(E)-2-(4-fluorophenyl)ethenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-(oxan-2-yloxy)ethoxy]indazole-5-carboxylic acid (PubChem CID 150872566) has the molecular formula C28H31FN2O7 and a molecular weight of 526.56 g/mol. Its IUPAC name is 3-[(E)-2-(4-fluorophenyl)ethenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-(oxan-2-yloxy)ethoxy]indazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[(E)-2-(4-fluorophenyl)ethenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-(oxan-2-yloxy)ethoxy]indazole-5-carboxylic acid
PubChem CID150872566
Molecular FormulaC28H31FN2O7
Molecular Weight526.56 g/mol
Exact Mass526.21
IUPAC Name3-[(E)-2-(4-fluorophenyl)ethenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-(oxan-2-yloxy)ethoxy]indazole-5-carboxylic acid
SMILESCC(C)(C)OC(=O)n1nc(/C=C/c2ccc(F)cc2)c2c(OCCOC3CCCCO3)c(C(=O)O)ccc21
InChIInChI=1S/C28H31FN2O7/c1-28(2,3)38-27(34)31-22-14-12-20(26(32)33)25(37-17-16-36-23-6-4-5-15-35-23)24(22)21(30-31)13-9-18-7-10-19(29)11-8-18/h7-14,23H,4-6,15-17H2,1-3H3,(H,32,33)/b13-9+
InChIKeyKUIOOMHOYYSMAS-UKTHLTGXSA-N
XLogP5.75
TPSA109.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.56
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[(E)-2-(4-Fluorophenyl)-vinyl]-4-[2-(tetrahydropyran-2-yloxy)-ethoxy]-1H-indazole-1,5-dicarboxylic Acid 1-tert-butyl Ester 5-ethyl Ester
CID 59797111
3-[(E)-2-(4-Fluorophenyl)-vinyl]-4-(2-hydroxyethoxy)-1H-indazole-1,5-dicarboxylic Acid 1-tert-butyl Ester 5-ethyl Ester
CID 59797235
3-[(E)-2-(3-fluorophenyl)ethenyl]-4-methoxy-1-methylindazole-5-carboxylic acid
CID 59797335
ethyl 3-[(E)-2-(3-fluorophenyl)ethenyl]-4-methoxy-1-methylindazole-5-carboxylate
CID 59797388
1-O-tert-butyl 5-O-ethyl 3-[(E)-2-(4-fluorophenyl)ethenyl]-4-[3-(oxan-2-yloxy)propoxy]indazole-1,5-dicarboxylate
CID 60034588
1-O-tert-butyl 5-O-ethyl 4-(2-bromoethoxy)-3-[(E)-2-(4-fluorophenyl)ethenyl]indazole-1,5-dicarboxylate
CID 60034891
1-O-tert-butyl 5-O-ethyl 4-(3-amino-3-oxopropoxy)-3-[(E)-2-(4-fluorophenyl)ethenyl]indazole-1,5-dicarboxylate
CID 60034914
4-(3-amino-3-oxopropoxy)-3-[(E)-2-(4-fluorophenyl)ethenyl]-1H-indazole-5-carboxylic acid
CID 60035013
Cyclopropylmethyl 1-carbamoyl-3-[2-(3,4-difluorophenyl)ethenyl]-4-methoxyindazole-5-carboxylate
CID 68926707
1-O-tert-butyl 5-O-ethyl 4-(3-amino-3-oxopropoxy)-3-[2-(4-fluorophenyl)ethenyl]indazole-1,5-dicarboxylate
CID 68926715
Cyclopropylmethyl 1-carbamoyl-3-[2-(4-fluorophenyl)ethenyl]-4-methoxyindazole-5-carboxylate
CID 68927031
1-O-tert-butyl 5-O-ethyl 3-[2-(4-fluorophenyl)ethenyl]-4-(2-hydroxyethoxy)indazole-1,5-dicarboxylate
CID 68927358

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-(4-fluorophenyl)ethenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-(oxan-2-yloxy)ethoxy]indazole-5-carboxylic acid?
The IUPAC name of 3-[(E)-2-(4-fluorophenyl)ethenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-(oxan-2-yloxy)ethoxy]indazole-5-carboxylic acid (CID 150872566) is 3-[(E)-2-(4-fluorophenyl)ethenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-(oxan-2-yloxy)ethoxy]indazole-5-carboxylic acid.
What is the SMILES notation for 3-[(E)-2-(4-fluorophenyl)ethenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-(oxan-2-yloxy)ethoxy]indazole-5-carboxylic acid?
The canonical SMILES for 3-[(E)-2-(4-fluorophenyl)ethenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-(oxan-2-yloxy)ethoxy]indazole-5-carboxylic acid is CC(C)(C)OC(=O)n1nc(/C=C/c2ccc(F)cc2)c2c(OCCOC3CCCCO3)c(C(=O)O)ccc21.
What is the InChIKey of 3-[(E)-2-(4-fluorophenyl)ethenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-(oxan-2-yloxy)ethoxy]indazole-5-carboxylic acid?
The InChIKey is KUIOOMHOYYSMAS-UKTHLTGXSA-N. The full InChI is InChI=1S/C28H31FN2O7/c1-28(2,3)38-27(34)31-22-14-12-20(26(32)33)25(37-17-16-36-23-6-4-5-15-35-23)24(22)21(30-31)13-9-18-7-10-19(29)11-8-18/h7-14,23H,4-6,15-17H2,1-3H3,(H,32,33)/b13-9+.
What are the key properties of 3-[(E)-2-(4-fluorophenyl)ethenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-(oxan-2-yloxy)ethoxy]indazole-5-carboxylic acid?
3-[(E)-2-(4-fluorophenyl)ethenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-(oxan-2-yloxy)ethoxy]indazole-5-carboxylic acid has a molecular weight of 526.56 g/mol, XLogP of 5.75, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-(4-fluorophenyl)ethenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-(oxan-2-yloxy)ethoxy]indazole-5-carboxylic acid is sourced from PubChem (CID 150872566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).