ethyl 4-[[2-[2-(4-chlorophenyl)indazol-3-yl]-2-cyclohexylacetyl]amino]-3-fluorobenzoate

C30H29ClFN3O3 — CID 67131173

IUPACethyl 4-[[2-[2-(4-chlorophenyl)indazol-3-yl]-2-cyclohexylacetyl]amino]-3-fluorobenzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(c2c3ccccc3nn2-c2ccc(Cl)cc2)C2CCCCC2)c(F)c1
InChIInChI=1S/C30H29ClFN3O3/c1-2-38-30(37)20-12-17-26(24(32)18-20)33-29(36)27(19-8-4-3-5-9-19)28-23-10-6-7-11-25(23)34-35(28)22-15-13-21(31)14-16-22/h6-7,10-19,27H,2-5,8-9H2,1H3,(H,33,36)
InChIKeyUTUKGLXWZXZPTL-UHFFFAOYSA-N
MW534.03 g/mol
LogP7.30
Rot. Bonds7

About ethyl 4-[[2-[2-(4-chlorophenyl)indazol-3-yl]-2-cyclohexylacetyl]amino]-3-fluorobenzoate

ethyl 4-[[2-[2-(4-chlorophenyl)indazol-3-yl]-2-cyclohexylacetyl]amino]-3-fluorobenzoate (PubChem CID 67131173) has the molecular formula C30H29ClFN3O3 and a molecular weight of 534.03 g/mol. Its IUPAC name is ethyl 4-[[2-[2-(4-chlorophenyl)indazol-3-yl]-2-cyclohexylacetyl]amino]-3-fluorobenzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[2-(4-chlorophenyl)indazol-3-yl]-2-cyclohexylacetyl]amino]-3-fluorobenzoate
PubChem CID67131173
Molecular FormulaC30H29ClFN3O3
Molecular Weight534.03 g/mol
Exact Mass533.19
IUPAC Nameethyl 4-[[2-[2-(4-chlorophenyl)indazol-3-yl]-2-cyclohexylacetyl]amino]-3-fluorobenzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(c2c3ccccc3nn2-c2ccc(Cl)cc2)C2CCCCC2)c(F)c1
InChIInChI=1S/C30H29ClFN3O3/c1-2-38-30(37)20-12-17-26(24(32)18-20)33-29(36)27(19-8-4-3-5-9-19)28-23-10-6-7-11-25(23)34-35(28)22-15-13-21(31)14-16-22/h6-7,10-19,27H,2-5,8-9H2,1H3,(H,33,36)
InChIKeyUTUKGLXWZXZPTL-UHFFFAOYSA-N
XLogP7.30
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.03
LogP ≤ 57.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[2-(4-chlorophenyl)indazol-3-yl]-2-cyclohexylacetyl]amino]-3-fluorobenzoate?
The IUPAC name of ethyl 4-[[2-[2-(4-chlorophenyl)indazol-3-yl]-2-cyclohexylacetyl]amino]-3-fluorobenzoate (CID 67131173) is ethyl 4-[[2-[2-(4-chlorophenyl)indazol-3-yl]-2-cyclohexylacetyl]amino]-3-fluorobenzoate.
What is the SMILES notation for ethyl 4-[[2-[2-(4-chlorophenyl)indazol-3-yl]-2-cyclohexylacetyl]amino]-3-fluorobenzoate?
The canonical SMILES for ethyl 4-[[2-[2-(4-chlorophenyl)indazol-3-yl]-2-cyclohexylacetyl]amino]-3-fluorobenzoate is CCOC(=O)c1ccc(NC(=O)C(c2c3ccccc3nn2-c2ccc(Cl)cc2)C2CCCCC2)c(F)c1.
What is the InChIKey of ethyl 4-[[2-[2-(4-chlorophenyl)indazol-3-yl]-2-cyclohexylacetyl]amino]-3-fluorobenzoate?
The InChIKey is UTUKGLXWZXZPTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClFN3O3/c1-2-38-30(37)20-12-17-26(24(32)18-20)33-29(36)27(19-8-4-3-5-9-19)28-23-10-6-7-11-25(23)34-35(28)22-15-13-21(31)14-16-22/h6-7,10-19,27H,2-5,8-9H2,1H3,(H,33,36).
What are the key properties of ethyl 4-[[2-[2-(4-chlorophenyl)indazol-3-yl]-2-cyclohexylacetyl]amino]-3-fluorobenzoate?
ethyl 4-[[2-[2-(4-chlorophenyl)indazol-3-yl]-2-cyclohexylacetyl]amino]-3-fluorobenzoate has a molecular weight of 534.03 g/mol, XLogP of 7.30, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[2-(4-chlorophenyl)indazol-3-yl]-2-cyclohexylacetyl]amino]-3-fluorobenzoate is sourced from PubChem (CID 67131173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).