methyl 4-[4-[5-[bis(4-chlorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidine-1-carbonyl]benzoate

C37H33Cl2N3O3 — CID 126617155

IUPACmethyl 4-[4-[5-[bis(4-chlorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidine-1-carbonyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N2CCC(c3nn(C4CC4)c4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc34)CC2)cc1
InChIInChI=1S/C37H33Cl2N3O3/c1-45-37(44)27-4-2-26(3-5-27)36(43)41-20-18-25(19-21-41)35-32-22-28(10-17-33(32)42(40-35)31-15-16-31)34(23-6-11-29(38)12-7-23)24-8-13-30(39)14-9-24/h2-14,17,22,25,31,34H,15-16,18-21H2,1H3
InChIKeyGWPSEFQZJFGCOA-UHFFFAOYSA-N
MW638.60 g/mol
LogP8.66
Rot. Bonds7

About methyl 4-[4-[5-[bis(4-chlorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidine-1-carbonyl]benzoate

methyl 4-[4-[5-[bis(4-chlorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidine-1-carbonyl]benzoate (PubChem CID 126617155) has the molecular formula C37H33Cl2N3O3 and a molecular weight of 638.60 g/mol. Its IUPAC name is methyl 4-[4-[5-[bis(4-chlorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidine-1-carbonyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[5-[bis(4-chlorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidine-1-carbonyl]benzoate
PubChem CID126617155
Molecular FormulaC37H33Cl2N3O3
Molecular Weight638.60 g/mol
Exact Mass637.19
IUPAC Namemethyl 4-[4-[5-[bis(4-chlorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidine-1-carbonyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N2CCC(c3nn(C4CC4)c4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc34)CC2)cc1
InChIInChI=1S/C37H33Cl2N3O3/c1-45-37(44)27-4-2-26(3-5-27)36(43)41-20-18-25(19-21-41)35-32-22-28(10-17-33(32)42(40-35)31-15-16-31)34(23-6-11-29(38)12-7-23)24-8-13-30(39)14-9-24/h2-14,17,22,25,31,34H,15-16,18-21H2,1H3
InChIKeyGWPSEFQZJFGCOA-UHFFFAOYSA-N
XLogP8.66
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.60
LogP ≤ 58.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[5-[bis(4-chlorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidine-1-carbonyl]benzoate?
The IUPAC name of methyl 4-[4-[5-[bis(4-chlorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidine-1-carbonyl]benzoate (CID 126617155) is methyl 4-[4-[5-[bis(4-chlorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidine-1-carbonyl]benzoate.
What is the SMILES notation for methyl 4-[4-[5-[bis(4-chlorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidine-1-carbonyl]benzoate?
The canonical SMILES for methyl 4-[4-[5-[bis(4-chlorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidine-1-carbonyl]benzoate is COC(=O)c1ccc(C(=O)N2CCC(c3nn(C4CC4)c4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc34)CC2)cc1.
What is the InChIKey of methyl 4-[4-[5-[bis(4-chlorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidine-1-carbonyl]benzoate?
The InChIKey is GWPSEFQZJFGCOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33Cl2N3O3/c1-45-37(44)27-4-2-26(3-5-27)36(43)41-20-18-25(19-21-41)35-32-22-28(10-17-33(32)42(40-35)31-15-16-31)34(23-6-11-29(38)12-7-23)24-8-13-30(39)14-9-24/h2-14,17,22,25,31,34H,15-16,18-21H2,1H3.
What are the key properties of methyl 4-[4-[5-[bis(4-chlorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidine-1-carbonyl]benzoate?
methyl 4-[4-[5-[bis(4-chlorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidine-1-carbonyl]benzoate has a molecular weight of 638.60 g/mol, XLogP of 8.66, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[5-[bis(4-chlorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidine-1-carbonyl]benzoate is sourced from PubChem (CID 126617155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).