methyl 4-[[3-(4-fluorophenyl)-1-(2-methoxyethoxymethyl)indazol-5-yl]-methylcarbamoyl]benzoate

C27H26FN3O5 — CID 69420914

IUPACmethyl 4-[[3-(4-fluorophenyl)-1-(2-methoxyethoxymethyl)indazol-5-yl]-methylcarbamoyl]benzoate
SMILESCOCCOCn1nc(-c2ccc(F)cc2)c2cc(N(C)C(=O)c3ccc(C(=O)OC)cc3)ccc21
InChIInChI=1S/C27H26FN3O5/c1-30(26(32)19-4-6-20(7-5-19)27(33)35-3)22-12-13-24-23(16-22)25(18-8-10-21(28)11-9-18)29-31(24)17-36-15-14-34-2/h4-13,16H,14-15,17H2,1-3H3
InChIKeyGDUAEPZHPTWUAN-UHFFFAOYSA-N
MW491.52 g/mol
LogP4.53
Rot. Bonds9

About methyl 4-[[3-(4-fluorophenyl)-1-(2-methoxyethoxymethyl)indazol-5-yl]-methylcarbamoyl]benzoate

methyl 4-[[3-(4-fluorophenyl)-1-(2-methoxyethoxymethyl)indazol-5-yl]-methylcarbamoyl]benzoate (PubChem CID 69420914) has the molecular formula C27H26FN3O5 and a molecular weight of 491.52 g/mol. Its IUPAC name is methyl 4-[[3-(4-fluorophenyl)-1-(2-methoxyethoxymethyl)indazol-5-yl]-methylcarbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-(4-fluorophenyl)-1-(2-methoxyethoxymethyl)indazol-5-yl]-methylcarbamoyl]benzoate
PubChem CID69420914
Molecular FormulaC27H26FN3O5
Molecular Weight491.52 g/mol
Exact Mass491.19
IUPAC Namemethyl 4-[[3-(4-fluorophenyl)-1-(2-methoxyethoxymethyl)indazol-5-yl]-methylcarbamoyl]benzoate
SMILESCOCCOCn1nc(-c2ccc(F)cc2)c2cc(N(C)C(=O)c3ccc(C(=O)OC)cc3)ccc21
InChIInChI=1S/C27H26FN3O5/c1-30(26(32)19-4-6-20(7-5-19)27(33)35-3)22-12-13-24-23(16-22)25(18-8-10-21(28)11-9-18)29-31(24)17-36-15-14-34-2/h4-13,16H,14-15,17H2,1-3H3
InChIKeyGDUAEPZHPTWUAN-UHFFFAOYSA-N
XLogP4.53
TPSA82.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.52
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-(4-fluorophenyl)-1-(2-methoxyethoxymethyl)indazol-5-yl]-methylcarbamoyl]benzoate?
The IUPAC name of methyl 4-[[3-(4-fluorophenyl)-1-(2-methoxyethoxymethyl)indazol-5-yl]-methylcarbamoyl]benzoate (CID 69420914) is methyl 4-[[3-(4-fluorophenyl)-1-(2-methoxyethoxymethyl)indazol-5-yl]-methylcarbamoyl]benzoate.
What is the SMILES notation for methyl 4-[[3-(4-fluorophenyl)-1-(2-methoxyethoxymethyl)indazol-5-yl]-methylcarbamoyl]benzoate?
The canonical SMILES for methyl 4-[[3-(4-fluorophenyl)-1-(2-methoxyethoxymethyl)indazol-5-yl]-methylcarbamoyl]benzoate is COCCOCn1nc(-c2ccc(F)cc2)c2cc(N(C)C(=O)c3ccc(C(=O)OC)cc3)ccc21.
What is the InChIKey of methyl 4-[[3-(4-fluorophenyl)-1-(2-methoxyethoxymethyl)indazol-5-yl]-methylcarbamoyl]benzoate?
The InChIKey is GDUAEPZHPTWUAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O5/c1-30(26(32)19-4-6-20(7-5-19)27(33)35-3)22-12-13-24-23(16-22)25(18-8-10-21(28)11-9-18)29-31(24)17-36-15-14-34-2/h4-13,16H,14-15,17H2,1-3H3.
What are the key properties of methyl 4-[[3-(4-fluorophenyl)-1-(2-methoxyethoxymethyl)indazol-5-yl]-methylcarbamoyl]benzoate?
methyl 4-[[3-(4-fluorophenyl)-1-(2-methoxyethoxymethyl)indazol-5-yl]-methylcarbamoyl]benzoate has a molecular weight of 491.52 g/mol, XLogP of 4.53, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-(4-fluorophenyl)-1-(2-methoxyethoxymethyl)indazol-5-yl]-methylcarbamoyl]benzoate is sourced from PubChem (CID 69420914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).