methyl 3-chloro-4-[[2-[2-(4-chlorophenyl)-4,5,6,7-tetrahydroindazol-3-yl]-2-cyclohexylacetyl]amino]benzoate

C29H31Cl2N3O3 — CID 67131191

IUPACmethyl 3-chloro-4-[[2-[2-(4-chlorophenyl)-4,5,6,7-tetrahydroindazol-3-yl]-2-cyclohexylacetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C(c2c3c(nn2-c2ccc(Cl)cc2)CCCC3)C2CCCCC2)c(Cl)c1
InChIInChI=1S/C29H31Cl2N3O3/c1-37-29(36)19-11-16-25(23(31)17-19)32-28(35)26(18-7-3-2-4-8-18)27-22-9-5-6-10-24(22)33-34(27)21-14-12-20(30)13-15-21/h11-18,26H,2-10H2,1H3,(H,32,35)
InChIKeyDMWNNCPZCBBBPV-UHFFFAOYSA-N
MW540.49 g/mol
LogP7.15
Rot. Bonds6

About methyl 3-chloro-4-[[2-[2-(4-chlorophenyl)-4,5,6,7-tetrahydroindazol-3-yl]-2-cyclohexylacetyl]amino]benzoate

methyl 3-chloro-4-[[2-[2-(4-chlorophenyl)-4,5,6,7-tetrahydroindazol-3-yl]-2-cyclohexylacetyl]amino]benzoate (PubChem CID 67131191) has the molecular formula C29H31Cl2N3O3 and a molecular weight of 540.49 g/mol. Its IUPAC name is methyl 3-chloro-4-[[2-[2-(4-chlorophenyl)-4,5,6,7-tetrahydroindazol-3-yl]-2-cyclohexylacetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-chloro-4-[[2-[2-(4-chlorophenyl)-4,5,6,7-tetrahydroindazol-3-yl]-2-cyclohexylacetyl]amino]benzoate
PubChem CID67131191
Molecular FormulaC29H31Cl2N3O3
Molecular Weight540.49 g/mol
Exact Mass539.17
IUPAC Namemethyl 3-chloro-4-[[2-[2-(4-chlorophenyl)-4,5,6,7-tetrahydroindazol-3-yl]-2-cyclohexylacetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C(c2c3c(nn2-c2ccc(Cl)cc2)CCCC3)C2CCCCC2)c(Cl)c1
InChIInChI=1S/C29H31Cl2N3O3/c1-37-29(36)19-11-16-25(23(31)17-19)32-28(35)26(18-7-3-2-4-8-18)27-22-9-5-6-10-24(22)33-34(27)21-14-12-20(30)13-15-21/h11-18,26H,2-10H2,1H3,(H,32,35)
InChIKeyDMWNNCPZCBBBPV-UHFFFAOYSA-N
XLogP7.15
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.49
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-4-[[2-[2-(4-chlorophenyl)-4,5,6,7-tetrahydroindazol-3-yl]-2-cyclohexylacetyl]amino]benzoate?
The IUPAC name of methyl 3-chloro-4-[[2-[2-(4-chlorophenyl)-4,5,6,7-tetrahydroindazol-3-yl]-2-cyclohexylacetyl]amino]benzoate (CID 67131191) is methyl 3-chloro-4-[[2-[2-(4-chlorophenyl)-4,5,6,7-tetrahydroindazol-3-yl]-2-cyclohexylacetyl]amino]benzoate.
What is the SMILES notation for methyl 3-chloro-4-[[2-[2-(4-chlorophenyl)-4,5,6,7-tetrahydroindazol-3-yl]-2-cyclohexylacetyl]amino]benzoate?
The canonical SMILES for methyl 3-chloro-4-[[2-[2-(4-chlorophenyl)-4,5,6,7-tetrahydroindazol-3-yl]-2-cyclohexylacetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)C(c2c3c(nn2-c2ccc(Cl)cc2)CCCC3)C2CCCCC2)c(Cl)c1.
What is the InChIKey of methyl 3-chloro-4-[[2-[2-(4-chlorophenyl)-4,5,6,7-tetrahydroindazol-3-yl]-2-cyclohexylacetyl]amino]benzoate?
The InChIKey is DMWNNCPZCBBBPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31Cl2N3O3/c1-37-29(36)19-11-16-25(23(31)17-19)32-28(35)26(18-7-3-2-4-8-18)27-22-9-5-6-10-24(22)33-34(27)21-14-12-20(30)13-15-21/h11-18,26H,2-10H2,1H3,(H,32,35).
What are the key properties of methyl 3-chloro-4-[[2-[2-(4-chlorophenyl)-4,5,6,7-tetrahydroindazol-3-yl]-2-cyclohexylacetyl]amino]benzoate?
methyl 3-chloro-4-[[2-[2-(4-chlorophenyl)-4,5,6,7-tetrahydroindazol-3-yl]-2-cyclohexylacetyl]amino]benzoate has a molecular weight of 540.49 g/mol, XLogP of 7.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-4-[[2-[2-(4-chlorophenyl)-4,5,6,7-tetrahydroindazol-3-yl]-2-cyclohexylacetyl]amino]benzoate is sourced from PubChem (CID 67131191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).